1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate

C41H57NO11 — CID 166927525

About 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate

1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate (PubChem CID 166927525) has the molecular formula C41H57NO11 and a molecular weight of 739.90 g/mol. Its IUPAC name is 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate.

Molecular Properties

• Compound Name: 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
• PubChem CID: 166927525
• Molecular Formula: C41H57NO11
• Molecular Weight: 739.90 g/mol
• Exact Mass: 739.39
• IUPAC Name: 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)CCC(=O)OC(COC(C)=O)COC(C)=O)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5
• InChI: InChI=1S/C41H57NO11/c1-24(43)49-22-28(23-50-25(2)44)51-32(45)13-14-33(46)52-29-12-11-27-19-31-39-15-16-41(48-8,30(20-39)37(6,47)36(3,4)5)38(7)40(39,34(27)35(29)53-38)17-18-42(31)21-26-9-10-26/h11-12,26,28,30-31,47H,9-10,13-23H2,1-8H3/t30-,31?,37+,38+,39-,40+,41-/m1/s1
• InChIKey: WBHXCIMNFPOHFW-BJVBGYTESA-N
• XLogP: 4.82
• TPSA: 147.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate?

The IUPAC name of 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate (CID 166927525) is 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate.

What is the SMILES notation for 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate?

The canonical SMILES for 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate is CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)CCC(=O)OC(COC(C)=O)COC(C)=O)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5.

What is the InChIKey of 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate?

The InChIKey is WBHXCIMNFPOHFW-BJVBGYTESA-N. The full InChI is InChI=1S/C41H57NO11/c1-24(43)49-22-28(23-50-25(2)44)51-32(45)13-14-33(46)52-29-12-11-27-19-31-39-15-16-41(48-8,30(20-39)37(6,47)36(3,4)5)38(7)40(39,34(27)35(29)53-38)17-18-42(31)21-26-9-10-26/h11-12,26,28,30-31,47H,9-10,13-23H2,1-8H3/t30-,31?,37+,38+,39-,40+,41-/m1/s1.

What are the key properties of 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate?

1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate has a molecular weight of 739.90 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1S,2S,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 4-O-(1,3-diacetyloxypropan-2-yl) butanedioate is sourced from PubChem (CID 166927525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).