(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H46O2 — CID 138510864

About (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138510864) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 138510864
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C=CC(C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CCC12C
• InChI: InChI=1S/C28H46O2/c1-7-25(3,29)14-12-19(2)22-10-11-23-21-9-8-20-18-26(4,30)16-17-27(20,5)24(21)13-15-28(22,23)6/h7-8,19,21-24,29-30H,1,9-18H2,2-6H3/t19-,21+,22-,23+,24+,25?,26+,27+,28?/m1/s1
• InChIKey: LMTOGCALQYUZDW-XTHBRMSNSA-N
• XLogP: 6.67
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 138510864) is (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C=CC(C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CCC12C.

What is the InChIKey of (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is LMTOGCALQYUZDW-XTHBRMSNSA-N. The full InChI is InChI=1S/C28H46O2/c1-7-25(3,29)14-12-19(2)22-10-11-23-21-9-8-20-18-26(4,30)16-17-27(20,5)24(21)13-15-28(22,23)6/h7-8,19,21-24,29-30H,1,9-18H2,2-6H3/t19-,21+,22-,23+,24+,25?,26+,27+,28?/m1/s1.

What are the key properties of (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 414.67 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138510864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).