(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

C33H52O6 — CID 131751712

IUPAC(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESCOC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC2
InChIInChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12-
InChIKeyDOGNEMJACWRRLK-NDENLUEZSA-N
MW544.77 g/mol
LogP6.71
Rot. Bonds7

About (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 131751712) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
PubChem CID131751712
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESCOC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC2
InChIInChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12-
InChIKeyDOGNEMJACWRRLK-NDENLUEZSA-N
XLogP6.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The IUPAC name of (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 131751712) is (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.
What is the SMILES notation for (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The canonical SMILES for (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is COC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC2.
What is the InChIKey of (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The InChIKey is DOGNEMJACWRRLK-NDENLUEZSA-N. The full InChI is InChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12-.
What are the key properties of (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
(Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid has a molecular weight of 544.77 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is sourced from PubChem (CID 131751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).