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

C29H46O2 — CID 144552019

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

(3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 144552019) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 144552019
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C#C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](O)(CC)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H46O2/c1-7-20(13-15-26(3,4)30)23-11-12-24-22-10-9-21-19-29(31,8-2)18-17-27(21,5)25(22)14-16-28(23,24)6/h1,9,20,22-25,30-31H,8,10-19H2,2-6H3/t20-,22?,23-,24?,25?,27+,28-,29-/m1/s1
• InChIKey: IGINFDCHHCDEBF-QCBXNFMPSA-N
• XLogP: 6.51
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 144552019) is (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C#C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](O)(CC)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is IGINFDCHHCDEBF-QCBXNFMPSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(13-15-26(3,4)30)23-11-12-24-22-10-9-21-19-29(31,8-2)18-17-27(21,5)25(22)14-16-28(23,24)6/h1,9,20,22-25,30-31H,8,10-19H2,2-6H3/t20-,22?,23-,24?,25?,27+,28-,29-/m1/s1.

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

(3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 426.69 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10R,13S,17R)-3-ethyl-17-[(3R)-6-hydroxy-6-methylhept-1-yn-3-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144552019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).