6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol

C28H48O3 — CID 138510830

About 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol

6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol (PubChem CID 138510830) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol.

Molecular Properties

• Compound Name: 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
• PubChem CID: 138510830
• Molecular Formula: C28H48O3
• Molecular Weight: 432.69 g/mol
• Exact Mass: 432.36
• IUPAC Name: 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
• SMILES: CC(CCC(C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H48O3/c1-19(10-12-25(2,30)16-17-29)22-8-9-23-21-7-6-20-18-26(3,31)14-15-27(20,4)24(21)11-13-28(22,23)5/h6,19,21-24,29-31H,7-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,26-,27-,28+/m0/s1
• InChIKey: UDCASXDDUOLRMT-ZAVPQXMVSA-N
• XLogP: 5.87
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol?

The IUPAC name of 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol (CID 138510830) is 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol.

What is the SMILES notation for 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol?

The canonical SMILES for 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol is CC(CCC(C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol?

The InChIKey is UDCASXDDUOLRMT-ZAVPQXMVSA-N. The full InChI is InChI=1S/C28H48O3/c1-19(10-12-25(2,30)16-17-29)22-8-9-23-21-7-6-20-18-26(3,31)14-15-27(20,4)24(21)11-13-28(22,23)5/h6,19,21-24,29-31H,7-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,26-,27-,28+/m0/s1.

What are the key properties of 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol?

6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol has a molecular weight of 432.69 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol is sourced from PubChem (CID 138510830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).