(5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C59H99NO7 — CID 90904591

About (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 90904591) has the molecular formula C59H99NO7 and a molecular weight of 934.44 g/mol. Its IUPAC name is (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 90904591
• Molecular Formula: C59H99NO7
• Molecular Weight: 934.44 g/mol
• Exact Mass: 933.74
• IUPAC Name: (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: CC(=O)C1CCC2(C(=O)O)CCC3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CNC(C)C1CCC2(OCO)CCC3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C30H53NO3.C29H46O4/c1-19(31-7)20-10-15-30(34-18-32)17-16-28(5)21(25(20)30)8-9-23-27(4)13-12-24(33)26(2,3)22(27)11-14-29(23,28)6;1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h19-25,31-33H,8-18H2,1-7H3;18-23,31H,7-16H2,1-6H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,25?,27-,28?,29+,30?;18?,19?,20?,21?,22?,23?,26-,27?,28+,29?/m00/s1
• InChIKey: ZKHCESFRPPKBPW-TVOJOYDLSA-N
• XLogP: 11.86
• TPSA: 136.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.44
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 90904591) is (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is CC(=O)C1CCC2(C(=O)O)CCC3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.CNC(C)C1CCC2(OCO)CCC3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is ZKHCESFRPPKBPW-TVOJOYDLSA-N. The full InChI is InChI=1S/C30H53NO3.C29H46O4/c1-19(31-7)20-10-15-30(34-18-32)17-16-28(5)21(25(20)30)8-9-23-27(4)13-12-24(33)26(2,3)22(27)11-14-29(23,28)6;1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h19-25,31-33H,8-18H2,1-7H3;18-23,31H,7-16H2,1-6H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,25?,27-,28?,29+,30?;18?,19?,20?,21?,22?,23?,26-,27?,28+,29?/m00/s1.

What are the key properties of (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 934.44 g/mol, XLogP of 11.86, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5bR,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;(5bR,11aR)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 90904591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).