(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

C30H48O5 — CID 162658560

IUPAC(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
SMILESCO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C30H48O5/c1-17(2)9-8-10-19(27(33)34)25-21-15-23(32)26-28(4)13-12-22(31)18(3)20(28)11-14-29(26,5)30(21,6)16-24(25)35-7/h9,18,20-24,26,31-32H,8,10-16H2,1-7H3,(H,33,34)/b25-19-/t18-,20-,21-,22+,23+,24-,26-,28-,29-,30-/m0/s1
InChIKeyHAWJRPTXZLQXCR-XIZUOWGQSA-N
MW488.71 g/mol
LogP5.75
Rot. Bonds5

About (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

(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 (PubChem CID 162658560) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162658560
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(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
SMILESCO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C30H48O5/c1-17(2)9-8-10-19(27(33)34)25-21-15-23(32)26-28(4)13-12-22(31)18(3)20(28)11-14-29(26,5)30(21,6)16-24(25)35-7/h9,18,20-24,26,31-32H,8,10-16H2,1-7H3,(H,33,34)/b25-19-/t18-,20-,21-,22+,23+,24-,26-,28-,29-,30-/m0/s1
InChIKeyHAWJRPTXZLQXCR-XIZUOWGQSA-N
XLogP5.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HAWJRPTXZLQXCR-XIZUOWGQSA-N. The full InChI is InChI=1S/C30H48O5/c1-17(2)9-8-10-19(27(33)34)25-21-15-23(32)26-28(4)13-12-22(31)18(3)20(28)11-14-29(26,5)30(21,6)16-24(25)35-7/h9,18,20-24,26,31-32H,8,10-16H2,1-7H3,(H,33,34)/b25-19-/t18-,20-,21-,22+,23+,24-,26-,28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.71 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162658560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).