(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid

C31H47ClO6 — CID 24850447

IUPAC(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Cl)=C(C)C)C(=O)O
InChIInChI=1S/C31H47ClO6/c1-16(2)22(32)9-8-19(28(36)37)26-21-14-24(35)27-29(5)12-11-23(34)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)38-18(4)33/h17,20-21,23-25,27,34-35H,8-15H2,1-7H3,(H,36,37)/b26-19-/t17-,20-,21-,23+,24?,25-,27?,29-,30-,31-/m0/s1
InChIKeyPFUFXUVUAQUSAX-LPLZYFDYSA-N
MW551.16 g/mol
LogP6.23
Rot. Bonds5

About (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid

(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid (PubChem CID 24850447) has the molecular formula C31H47ClO6 and a molecular weight of 551.16 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid
PubChem CID24850447
Molecular FormulaC31H47ClO6
Molecular Weight551.16 g/mol
Exact Mass550.31
IUPAC Name(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Cl)=C(C)C)C(=O)O
InChIInChI=1S/C31H47ClO6/c1-16(2)22(32)9-8-19(28(36)37)26-21-14-24(35)27-29(5)12-11-23(34)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)38-18(4)33/h17,20-21,23-25,27,34-35H,8-15H2,1-7H3,(H,36,37)/b26-19-/t17-,20-,21-,23+,24?,25-,27?,29-,30-,31-/m0/s1
InChIKeyPFUFXUVUAQUSAX-LPLZYFDYSA-N
XLogP6.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.16
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid?
The IUPAC name of (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid (CID 24850447) is (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid.
What is the SMILES notation for (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid?
The canonical SMILES for (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Cl)=C(C)C)C(=O)O.
What is the InChIKey of (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid?
The InChIKey is PFUFXUVUAQUSAX-LPLZYFDYSA-N. The full InChI is InChI=1S/C31H47ClO6/c1-16(2)22(32)9-8-19(28(36)37)26-21-14-24(35)27-29(5)12-11-23(34)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)38-18(4)33/h17,20-21,23-25,27,34-35H,8-15H2,1-7H3,(H,36,37)/b26-19-/t17-,20-,21-,23+,24?,25-,27?,29-,30-,31-/m0/s1.
What are the key properties of (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid?
(2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid has a molecular weight of 551.16 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R,4S,5S,8S,10S,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]-5-chloro-6-methylhept-5-enoic acid is sourced from PubChem (CID 24850447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).