(3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H38O2 — CID 145443154

About (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145443154) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145443154
• Molecular Formula: C23H38O2
• Molecular Weight: 346.56 g/mol
• Exact Mass: 346.29
• IUPAC Name: (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/C=C1/[C@H](OC)C[C@H]2C3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H38O2/c1-6-17-20(25-5)13-19-16-8-7-15-14-21(2,24)11-12-22(15,3)18(16)9-10-23(17,19)4/h6,15-16,18-20,24H,7-14H2,1-5H3/b17-6-/t15-,16?,18-,19-,20+,21+,22-,23+/m0/s1
• InChIKey: DPKYBRHXDOUTQB-BZDBMEJESA-N
• XLogP: 5.35
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145443154) is (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C=C1/[C@H](OC)C[C@H]2C3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DPKYBRHXDOUTQB-BZDBMEJESA-N. The full InChI is InChI=1S/C23H38O2/c1-6-17-20(25-5)13-19-16-8-7-15-14-21(2,24)11-12-22(15,3)18(16)9-10-23(17,19)4/h6,15-16,18-20,24H,7-14H2,1-5H3/b17-6-/t15-,16?,18-,19-,20+,21+,22-,23+/m0/s1.

What are the key properties of (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 346.56 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145443154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).