(3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C178H242N6O54 — CID 159101798

About (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

(3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 159101798) has the molecular formula C178H242N6O54 and a molecular weight of 3329.88 g/mol. Its IUPAC name is (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

• Compound Name: (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• PubChem CID: 159101798
• Molecular Formula: C178H242N6O54
• Molecular Weight: 3329.88 g/mol
• Exact Mass: 3327.64
• IUPAC Name: (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• SMILES: CCOC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.CCOC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)O)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4
• InChI: InChI=1S/2C31H43NO9.2C30H41NO9.2C28H37NO9/c2*1-19(2)40-25(33)17-31(36,11-6-9-29(3,4)35)28(34)41-27-24(37-5)16-30-10-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30;2*1-5-37-24(32)17-30(35,11-6-9-28(2,3)34)27(33)40-26-23(36-4)16-29-10-7-12-31(29)13-8-19-14-21-22(39-18-38-21)15-20(19)25(26)29;2*1-26(2,33)7-4-9-28(34,15-22(30)31)25(32)38-24-21(35-3)14-27-8-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h2*14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3;2*14-16,25-26,34-35H,5-13,17-18H2,1-4H3;2*12-14,23-24,33-34H,4-11,15-16H2,1-3H3,(H,30,31)/t26-,27?,30-,31+;26-,27?,30-,31-;25-,26?,29-,30+;25-,26?,29-,30-;23-,24?,27-,28+;23-,24?,27-,28-/m111111/s1
• InChIKey: KDJOAFKXHCHNLH-RAWUTMPPSA-N
• XLogP: 17.64
• TPSA: 765.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 58
• Rotatable Bonds: 58
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3329.88
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The IUPAC name of (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 159101798) is (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

What is the SMILES notation for (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The canonical SMILES for (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is CCOC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.CCOC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)O)OCO4.COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4.

What is the InChIKey of (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The InChIKey is KDJOAFKXHCHNLH-RAWUTMPPSA-N. The full InChI is InChI=1S/2C31H43NO9.2C30H41NO9.2C28H37NO9/c2*1-19(2)40-25(33)17-31(36,11-6-9-29(3,4)35)28(34)41-27-24(37-5)16-30-10-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30;2*1-5-37-24(32)17-30(35,11-6-9-28(2,3)34)27(33)40-26-23(36-4)16-29-10-7-12-31(29)13-8-19-14-21-22(39-18-38-21)15-20(19)25(26)29;2*1-26(2,33)7-4-9-28(34,15-22(30)31)25(32)38-24-21(35-3)14-27-8-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h2*14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3;2*14-16,25-26,34-35H,5-13,17-18H2,1-4H3;2*12-14,23-24,33-34H,4-11,15-16H2,1-3H3,(H,30,31)/t26-,27?,30-,31+;26-,27?,30-,31-;25-,26?,29-,30+;25-,26?,29-,30-;23-,24?,27-,28+;23-,24?,27-,28-/m111111/s1.

What are the key properties of (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

(3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 3329.88 g/mol, XLogP of 17.64, 58 rotatable bonds, 14 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-7-methyloctanoic acid;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;4-O-ethyl 1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;1-O-[(2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-propan-2-yl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 159101798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).