(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

C29H50O7 — CID 11799880

About (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol (PubChem CID 11799880) has the molecular formula C29H50O7 and a molecular weight of 510.71 g/mol. Its IUPAC name is (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol.

Molecular Properties

• Compound Name: (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
• PubChem CID: 11799880
• Molecular Formula: C29H50O7
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.36
• IUPAC Name: (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)[C@@](C)(O)CO
• InChI: InChI=1S/C29H50O7/c1-6-18(27(5,34)16-30)8-7-17(2)20-13-21(32)24-25(20,3)11-10-22-26(4)12-9-19(31)14-29(26,36)23(33)15-28(22,24)35/h7-8,17-24,30-36H,6,9-16H2,1-5H3/b8-7+/t17-,18-,19+,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+/m1/s1
• InChIKey: DCYARALQHURARE-WYMZZYKTSA-N
• XLogP: 2.14
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?

The IUPAC name of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol (CID 11799880) is (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol.

What is the SMILES notation for (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?

The canonical SMILES for (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol is CC[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)[C@@](C)(O)CO.

What is the InChIKey of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?

The InChIKey is DCYARALQHURARE-WYMZZYKTSA-N. The full InChI is InChI=1S/C29H50O7/c1-6-18(27(5,34)16-30)8-7-17(2)20-13-21(32)24-25(20,3)11-10-22-26(4)12-9-19(31)14-29(26,36)23(33)15-28(22,24)35/h7-8,17-24,30-36H,6,9-16H2,1-5H3/b8-7+/t17-,18-,19+,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+/m1/s1.

What are the key properties of (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol?

(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol has a molecular weight of 510.71 g/mol, XLogP of 2.14, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol is sourced from PubChem (CID 11799880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).