(1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione

C63H89N3O7 — CID 162824499

About (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione

(1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione (PubChem CID 162824499) has the molecular formula C63H89N3O7 and a molecular weight of 1000.42 g/mol. Its IUPAC name is (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione
• PubChem CID: 162824499
• Molecular Formula: C63H89N3O7
• Molecular Weight: 1000.42 g/mol
• Exact Mass: 999.67
• IUPAC Name: (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione
• SMILES: CNCC[C@]1(C)C(=O)CC2(CCCC2)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7(O)CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C63H89N3O7/c1-56(2)55(73-56)46(68)32-57(3)20-16-40-35-65-51-42(29-38-28-41(39-14-10-9-11-15-39)31-43(30-38)63(71)23-26-72-27-24-63)36-66(52(40)51)37-44-49-50(57)45(67)33-60(49,6)59(5)21-17-47-58(4,22-25-64-8)48(69)34-62(18-12-13-19-62)61(47,7)54(59)53(44)70/h28,30-31,35-36,39,44,46-47,53-55,64-65,68,70-71H,9-27,29,32-34,37H2,1-8H3/t44-,46-,47+,53-,54+,55-,57+,58+,59+,60+,61-/m1/s1
• InChIKey: CFEICOGLTXWQDN-PCBXOGDOSA-N
• XLogP: 10.94
• TPSA: 149.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.42
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The IUPAC name of (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione (CID 162824499) is (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione.

What is the SMILES notation for (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The canonical SMILES for (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione is CNCC[C@]1(C)C(=O)CC2(CCCC2)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7(O)CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The InChIKey is CFEICOGLTXWQDN-PCBXOGDOSA-N. The full InChI is InChI=1S/C63H89N3O7/c1-56(2)55(73-56)46(68)32-57(3)20-16-40-35-65-51-42(29-38-28-41(39-14-10-9-11-15-39)31-43(30-38)63(71)23-26-72-27-24-63)36-66(52(40)51)37-44-49-50(57)45(67)33-60(49,6)59(5)21-17-47-58(4,22-25-64-8)48(69)34-62(18-12-13-19-62)61(47,7)54(59)53(44)70/h28,30-31,35-36,39,44,46-47,53-55,64-65,68,70-71H,9-27,29,32-34,37H2,1-8H3/t44-,46-,47+,53-,54+,55-,57+,58+,59+,60+,61-/m1/s1.

What are the key properties of (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

(1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione has a molecular weight of 1000.42 g/mol, XLogP of 10.94, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione is sourced from PubChem (CID 162824499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).