(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C32H52O4 — CID 134143015

IUPAC(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCCO[C@@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C32H52O4/c1-9-35-28-21(17-20(36-28)16-19(2)3)22-10-11-23-30(22,6)14-12-24-31(7)15-13-26(33)29(4,5)25(31)18-27(34)32(23,24)8/h11,16,20-22,24-28,33-34H,9-10,12-15,17-18H2,1-8H3/t20-,21-,22-,24+,25-,26+,27+,28+,30-,31+,32-/m0/s1
InChIKeyLYLVEWXHFLDBNU-YSGDIKDGSA-N
MW500.76 g/mol
LogP6.66
Rot. Bonds4

About (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 134143015) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID134143015
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCCO[C@@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C32H52O4/c1-9-35-28-21(17-20(36-28)16-19(2)3)22-10-11-23-30(22,6)14-12-24-31(7)15-13-26(33)29(4,5)25(31)18-27(34)32(23,24)8/h11,16,20-22,24-28,33-34H,9-10,12-15,17-18H2,1-8H3/t20-,21-,22-,24+,25-,26+,27+,28+,30-,31+,32-/m0/s1
InChIKeyLYLVEWXHFLDBNU-YSGDIKDGSA-N
XLogP6.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 134143015) is (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CCO[C@@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is LYLVEWXHFLDBNU-YSGDIKDGSA-N. The full InChI is InChI=1S/C32H52O4/c1-9-35-28-21(17-20(36-28)16-19(2)3)22-10-11-23-30(22,6)14-12-24-31(7)15-13-26(33)29(4,5)25(31)18-27(34)32(23,24)8/h11,16,20-22,24-28,33-34H,9-10,12-15,17-18H2,1-8H3/t20-,21-,22-,24+,25-,26+,27+,28+,30-,31+,32-/m0/s1.
What are the key properties of (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 500.76 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 134143015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).