(8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H38O3 — CID 88686295

About (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88686295) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88686295
• Molecular Formula: C26H38O3
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.28
• IUPAC Name: (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C1C(=C)[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(OC4CCCCO4)CC[C@@H]32)CC1=O
• InChI: InChI=1S/C26H38O3/c1-16-17(2)26(4)18(15-22(16)27)8-9-19-20-10-11-23(25(20,3)13-12-21(19)26)29-24-7-5-6-14-28-24/h18-21,23-24H,1-2,5-15H2,3-4H3/t18?,19-,20-,21+,23?,24?,25-,26-/m0/s1
• InChIKey: JUMNWZZWIJCZHV-DMEJDIHMSA-N
• XLogP: 5.84
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 88686295) is (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C1C(=C)[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(OC4CCCCO4)CC[C@@H]32)CC1=O.

What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is JUMNWZZWIJCZHV-DMEJDIHMSA-N. The full InChI is InChI=1S/C26H38O3/c1-16-17(2)26(4)18(15-22(16)27)8-9-19-20-10-11-23(25(20,3)13-12-21(19)26)29-24-7-5-6-14-28-24/h18-21,23-24H,1-2,5-15H2,3-4H3/t18?,19-,20-,21+,23?,24?,25-,26-/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 398.59 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88686295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).