(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

C30H50O2 — CID 15293075

About (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 15293075) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 15293075
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
• SMILES: C=CCC1(O)C=C2CC(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]21
• InChI: InChI=1S/C30H50O2/c1-7-15-30(32)19-22-18-23(31)13-16-28(22,5)26-14-17-29(6)24(11-12-25(29)27(26)30)21(4)10-8-9-20(2)3/h7,19-21,23-27,31-32H,1,8-18H2,2-6H3/t21-,23?,24-,25+,26+,27+,28+,29-,30?/m1/s1
• InChIKey: UDRRPOHNKFSGME-ZNSDKXHNSA-N
• XLogP: 7.31
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.31
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 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol (CID 15293075) is (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol is C=CCC1(O)C=C2CC(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]21.

What is the InChIKey of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is UDRRPOHNKFSGME-ZNSDKXHNSA-N. The full InChI is InChI=1S/C30H50O2/c1-7-15-30(32)19-22-18-23(31)13-16-28(22,5)26-14-17-29(6)24(11-12-25(29)27(26)30)21(4)10-8-9-20(2)3/h7,19-21,23-27,31-32H,1,8-18H2,2-6H3/t21-,23?,24-,25+,26+,27+,28+,29-,30?/m1/s1.

What are the key properties of (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 442.73 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 15293075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).