(8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone

C41H62N4O11 — CID 163849027

About (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone

(8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone (PubChem CID 163849027) has the molecular formula C41H62N4O11 and a molecular weight of 786.96 g/mol. Its IUPAC name is (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone.

Molecular Properties

• Compound Name: (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone
• PubChem CID: 163849027
• Molecular Formula: C41H62N4O11
• Molecular Weight: 786.96 g/mol
• Exact Mass: 786.44
• IUPAC Name: (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone
• SMILES: CC[C@H](C)C1NC(=O)C[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)CC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C41H62N4O11/c1-10-25(6)37-32(46)22-36(50)56-38(24(4)5)33(47)21-35(49)42-29(18-23(2)3)39(51)45-17-11-12-30(45)40(52)44(8)31(20-27-13-15-28(54-9)16-14-27)41(53)55-26(7)19-34(48)43-37/h13-16,23-26,29-32,37-38,46H,10-12,17-22H2,1-9H3,(H,42,49)(H,43,48)/t25-,26+,29?,30-,31-,32-,37?,38-/m0/s1
• InChIKey: OSSHVACVAKQYGJ-WXIYQQKBSA-N
• XLogP: 2.73
• TPSA: 197.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.96
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone?

The IUPAC name of (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone (CID 163849027) is (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone.

What is the SMILES notation for (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone?

The canonical SMILES for (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone is CC[C@H](C)C1NC(=O)C[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)CC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.

What is the InChIKey of (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone?

The InChIKey is OSSHVACVAKQYGJ-WXIYQQKBSA-N. The full InChI is InChI=1S/C41H62N4O11/c1-10-25(6)37-32(46)22-36(50)56-38(24(4)5)33(47)21-35(49)42-29(18-23(2)3)39(51)45-17-11-12-30(45)40(52)44(8)31(20-27-13-15-28(54-9)16-14-27)41(53)55-26(7)19-34(48)43-37/h13-16,23-26,29-32,37-38,46H,10-12,17-22H2,1-9H3,(H,42,49)(H,43,48)/t25-,26+,29?,30-,31-,32-,37?,38-/m0/s1.

What are the key properties of (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone?

(8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone has a molecular weight of 786.96 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,12S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-17,21-dimethyl-3-(2-methylpropyl)-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosane-2,5,7,10,15,19,22-heptone is sourced from PubChem (CID 163849027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).