(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

C32H50O6 — CID 139376983

IUPAC(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
SMILESCOC1CC2/C(=C(\CCC=C(C)C)C(=O)O)C(OC(C)=O)CC2(C)C2(C)CCC3C(C)C(O)CCC3(C)C12
InChIInChI=1S/C32H50O6/c1-18(2)10-9-11-21(29(35)36)27-23-16-25(37-8)28-30(5)14-13-24(34)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)38-20(4)33/h10,19,22-26,28,34H,9,11-17H2,1-8H3,(H,35,36)/b27-21-
InChIKeyAWZWIRDIVFUEOS-MEFGMAGPSA-N
MW530.75 g/mol
LogP6.32
Rot. Bonds6

About (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid

(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (PubChem CID 139376983) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
PubChem CID139376983
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
SMILESCOC1CC2/C(=C(\CCC=C(C)C)C(=O)O)C(OC(C)=O)CC2(C)C2(C)CCC3C(C)C(O)CCC3(C)C12
InChIInChI=1S/C32H50O6/c1-18(2)10-9-11-21(29(35)36)27-23-16-25(37-8)28-30(5)14-13-24(34)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)38-20(4)33/h10,19,22-26,28,34H,9,11-17H2,1-8H3,(H,35,36)/b27-21-
InChIKeyAWZWIRDIVFUEOS-MEFGMAGPSA-N
XLogP6.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.32
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 (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(16-acetyloxy-3-hydroxy-11-iodooxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
CID 139474060
(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 11957550
(2Z)-2-[(3S,4R,5R,8S,9R,10R,11S,13S,14R,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 124932933
(2E)-2-[(3S,4S,5R,8S,9R,10R,11S,13S,14R,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 124900730
2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
CID 3443
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-11-sulfooxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 88798452
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6,6-diiodohex-5-enoic acid
CID 164586051
sodium;(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate;(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 87355960
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-3,11-dihydroxy-16-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 162658560
(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid
CID 139025211
sodium (2Z)-2-[(3R,4S,5R,8S,9S,10S,11R,13S,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
CID 90660419
sodium (2E)-2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoate
CID 23680394

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?
The IUPAC name of (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid (CID 139376983) is (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid.
What is the SMILES notation for (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?
The canonical SMILES for (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is COC1CC2/C(=C(\CCC=C(C)C)C(=O)O)C(OC(C)=O)CC2(C)C2(C)CCC3C(C)C(O)CCC3(C)C12.
What is the InChIKey of (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?
The InChIKey is AWZWIRDIVFUEOS-MEFGMAGPSA-N. The full InChI is InChI=1S/C32H50O6/c1-18(2)10-9-11-21(29(35)36)27-23-16-25(37-8)28-30(5)14-13-24(34)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)38-20(4)33/h10,19,22-26,28,34H,9,11-17H2,1-8H3,(H,35,36)/b27-21-.
What are the key properties of (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid?
(2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid has a molecular weight of 530.75 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(16-acetyloxy-3-hydroxy-11-methoxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid is sourced from PubChem (CID 139376983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).