methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate

C66H90N12O22 — CID 73351514

About methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate

methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate (PubChem CID 73351514) has the molecular formula C66H90N12O22 and a molecular weight of 1403.51 g/mol. Its IUPAC name is methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate
• PubChem CID: 73351514
• Molecular Formula: C66H90N12O22
• Molecular Weight: 1403.51 g/mol
• Exact Mass: 1402.63
• IUPAC Name: methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate
• SMILES: COC(=O)CCN1CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)N(CCC(=O)OC)CC(=O)N[C@H](C(C)C)C(=O)O[C@H]5C)c-4nc23)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C1=O
• InChI: InChI=1S/C66H90N12O22/c1-29(2)46-65(94)98-36(10)49(62(91)74(12)53(34(8)80)64(93)78-24-16-18-39(78)60(89)75(27-40(81)68-46)25-21-42(83)96-13)72-58(87)44-45(67)54(85)32(6)56-51(44)69-50-37(20-19-31(5)55(50)100-56)57(86)71-48-35(9)99-66(95)52(30(3)4)73(11)41(82)28-76(26-22-43(84)97-14)61(90)38-17-15-23-77(38)63(92)47(33(7)79)70-59(48)88/h19-20,29-30,33-36,38-39,46-49,52-53,79-80H,15-18,21-28,67H2,1-14H3,(H,68,81)(H,70,88)(H,71,86)(H,72,87)/t33-,34+,35+,36-,38+,39-,46+,47+,48-,49+,52-,53-/m0/s1
• InChIKey: WUIUUVBYVFIOBO-VCZUEJTGSA-N
• XLogP: -1.96
• TPSA: 453.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.51
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate?

The IUPAC name of methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate (CID 73351514) is methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate.

What is the SMILES notation for methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate?

The canonical SMILES for methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate is COC(=O)CCN1CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)N(CCC(=O)OC)CC(=O)N[C@H](C(C)C)C(=O)O[C@H]5C)c-4nc23)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C1=O.

What is the InChIKey of methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate?

The InChIKey is WUIUUVBYVFIOBO-VCZUEJTGSA-N. The full InChI is InChI=1S/C66H90N12O22/c1-29(2)46-65(94)98-36(10)49(62(91)74(12)53(34(8)80)64(93)78-24-16-18-39(78)60(89)75(27-40(81)68-46)25-21-42(83)96-13)72-58(87)44-45(67)54(85)32(6)56-51(44)69-50-37(20-19-31(5)55(50)100-56)57(86)71-48-35(9)99-66(95)52(30(3)4)73(11)41(82)28-76(26-22-43(84)97-14)61(90)38-17-15-23-77(38)63(92)47(33(7)79)70-59(48)88/h19-20,29-30,33-36,38-39,46-49,52-53,79-80H,15-18,21-28,67H2,1-14H3,(H,68,81)(H,70,88)(H,71,86)(H,72,87)/t33-,34+,35+,36-,38+,39-,46+,47+,48-,49+,52-,53-/m0/s1.

What are the key properties of methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate?

methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate has a molecular weight of 1403.51 g/mol, XLogP of -1.96, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-[(1R)-1-hydroxyethyl]-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate is sourced from PubChem (CID 73351514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).