(5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C29H50O4 — CID 59954617

About (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 59954617) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 59954617
• Molecular Formula: C29H50O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.37
• IUPAC Name: (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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(OCO)CCC3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C29H50O4/c1-18(31)19-9-14-29(33-17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h18-24,30-32H,7-17H2,1-6H3/t18?,19?,20?,21?,22?,23?,24?,26-,27?,28+,29?/m0/s1
• InChIKey: BKCLLLGKLLANQU-UNELZEMASA-N
• XLogP: 5.53
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 59954617) is (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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(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-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is BKCLLLGKLLANQU-UNELZEMASA-N. The full InChI is InChI=1S/C29H50O4/c1-18(31)19-9-14-29(33-17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h18-24,30-32H,7-17H2,1-6H3/t18?,19?,20?,21?,22?,23?,24?,26-,27?,28+,29?/m0/s1.

What are the key properties of (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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 462.72 g/mol, XLogP of 5.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-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 59954617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).