[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate

C32H52O4 — CID 162848793

IUPAC[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/[C@@H](C)CO)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H52O4/c1-20(19-33)9-11-26(36-22(3)34)21(2)23-13-17-32(8)25-10-12-27-29(4,5)28(35)15-16-30(27,6)24(25)14-18-31(23,32)7/h9,11,20-21,23,26-28,33,35H,10,12-19H2,1-8H3/b11-9+/t20-,21+,23-,26+,27+,28-,30-,31-,32+/m1/s1
InChIKeyDZXULBWUASGBPK-KWGRFJFFSA-N
MW500.76 g/mol
LogP6.85
Rot. Bonds6

About [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate

[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate (PubChem CID 162848793) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate
PubChem CID162848793
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/[C@@H](C)CO)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H52O4/c1-20(19-33)9-11-26(36-22(3)34)21(2)23-13-17-32(8)25-10-12-27-29(4,5)28(35)15-16-30(27,6)24(25)14-18-31(23,32)7/h9,11,20-21,23,26-28,33,35H,10,12-19H2,1-8H3/b11-9+/t20-,21+,23-,26+,27+,28-,30-,31-,32+/m1/s1
InChIKeyDZXULBWUASGBPK-KWGRFJFFSA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate?
The IUPAC name of [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate (CID 162848793) is [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate is CC(=O)O[C@@H](/C=C/[C@@H](C)CO)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate?
The InChIKey is DZXULBWUASGBPK-KWGRFJFFSA-N. The full InChI is InChI=1S/C32H52O4/c1-20(19-33)9-11-26(36-22(3)34)21(2)23-13-17-32(8)25-10-12-27-29(4,5)28(35)15-16-30(27,6)24(25)14-18-31(23,32)7/h9,11,20-21,23,26-28,33,35H,10,12-19H2,1-8H3/b11-9+/t20-,21+,23-,26+,27+,28-,30-,31-,32+/m1/s1.
What are the key properties of [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate?
[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate is sourced from PubChem (CID 162848793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).