(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

C27H44O5 — CID 175448766

About (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 175448766) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
• PubChem CID: 175448766
• Molecular Formula: C27H44O5
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.32
• IUPAC Name: (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4[C@@H](O)C(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O5/c1-16(7-6-11-24(2,3)30)17-8-9-18-22-19(10-12-25(17,18)4)26(5)13-14-27(31,32)23(29)20(26)15-21(22)28/h15-19,22-23,29-32H,6-14H2,1-5H3/t16-,17-,18+,19+,22+,23-,25-,26-/m1/s1
• InChIKey: DNYPQUOQEZYCIU-NABOWLEHSA-N
• XLogP: 3.97
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The IUPAC name of (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (CID 175448766) is (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.

What is the SMILES notation for (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The canonical SMILES for (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4[C@@H](O)C(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The InChIKey is DNYPQUOQEZYCIU-NABOWLEHSA-N. The full InChI is InChI=1S/C27H44O5/c1-16(7-6-11-24(2,3)30)17-8-9-18-22-19(10-12-25(17,18)4)26(5)13-14-27(31,32)23(29)20(26)15-21(22)28/h15-19,22-23,29-32H,6-14H2,1-5H3/t16-,17-,18+,19+,22+,23-,25-,26-/m1/s1.

What are the key properties of (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?

(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 448.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 175448766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).