(8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

C35H52O11 — CID 162968661

About (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

(8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 162968661) has the molecular formula C35H52O11 and a molecular weight of 648.79 g/mol. Its IUPAC name is (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 162968661
• Molecular Formula: C35H52O11
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.35
• IUPAC Name: (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
• SMILES: C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C35H52O11/c1-16(2)8-11-24(38)35(7,44)30-20(37)13-32(4)23-10-9-18-17(3)26(40)21(12-19(18)34(23,6)25(39)14-33(30,32)5)45-31-29(43)28(42)27(41)22(15-36)46-31/h12,20,22-24,27-31,36-38,40-44H,1,8-11,13-15H2,2-7H3/t20-,22-,23-,24+,27-,28+,29-,30+,31-,32+,33-,34+,35+/m1/s1
• InChIKey: VILWEPWHNCHBKN-UZZGNTCHSA-N
• XLogP: 1.53
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one (CID 162968661) is (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?

The canonical SMILES for (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one is C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?

The InChIKey is VILWEPWHNCHBKN-UZZGNTCHSA-N. The full InChI is InChI=1S/C35H52O11/c1-16(2)8-11-24(38)35(7,44)30-20(37)13-32(4)23-10-9-18-17(3)26(40)21(12-19(18)34(23,6)25(39)14-33(30,32)5)45-31-29(43)28(42)27(41)22(15-36)46-31/h12,20,22-24,27-31,36-38,40-44H,1,8-11,13-15H2,2-7H3/t20-,22-,23-,24+,27-,28+,29-,30+,31-,32+,33-,34+,35+/m1/s1.

What are the key properties of (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one?

(8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 648.79 g/mol, XLogP of 1.53, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 162968661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).