(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C32H48O6 — CID 164729815

IUPAC(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC=C1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C32H48O6/c1-8-20-22-12-15-31(6)28(30(22,5)14-13-24(20)34)25(35)16-23-27(21(29(36)37)11-9-10-18(2)3)26(38-19(4)33)17-32(23,31)7/h8,10,22-26,28,34-35H,9,11-17H2,1-7H3,(H,36,37)/b20-8?,27-21-/t22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyRMNMRSKKOQAHSX-RZUVZWRYSA-N
MW528.73 g/mol
LogP5.98
Rot. Bonds5

About (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 164729815) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
PubChem CID164729815
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCC=C1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]21C
InChIInChI=1S/C32H48O6/c1-8-20-22-12-15-31(6)28(30(22,5)14-13-24(20)34)25(35)16-23-27(21(29(36)37)11-9-10-18(2)3)26(38-19(4)33)17-32(23,31)7/h8,10,22-26,28,34-35H,9,11-17H2,1-7H3,(H,36,37)/b20-8?,27-21-/t22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyRMNMRSKKOQAHSX-RZUVZWRYSA-N
XLogP5.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.98
H-Bond Donors ≤ 53
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-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The IUPAC name of (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 164729815) is (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The canonical SMILES for (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CC=C1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]21C.
What is the InChIKey of (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The InChIKey is RMNMRSKKOQAHSX-RZUVZWRYSA-N. The full InChI is InChI=1S/C32H48O6/c1-8-20-22-12-15-31(6)28(30(22,5)14-13-24(20)34)25(35)16-23-27(21(29(36)37)11-9-10-18(2)3)26(38-19(4)33)17-32(23,31)7/h8,10,22-26,28,34-35H,9,11-17H2,1-7H3,(H,36,37)/b20-8?,27-21-/t22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1.
What are the key properties of (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
(2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 528.73 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R,5R,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-4-ethylidene-3,11-dihydroxy-8,10,14-trimethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 164729815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).