(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

C31H47IO6 — CID 139474060

IUPAC(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
SMILESCC(=O)OC1CC2(C)C(CC(OI)C3C4(C)CCC(O)C(C)C4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C31H47IO6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(38-32)27-29(5)13-12-23(34)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)33/h9,18,21-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-
InChIKeyOCNKIEUSUDQSTO-QOMWVZHYSA-N
MW642.62 g/mol
LogP7.04
Rot. Bonds6

About (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

(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 (PubChem CID 139474060) has the molecular formula C31H47IO6 and a molecular weight of 642.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139474060
Molecular FormulaC31H47IO6
Molecular Weight642.62 g/mol
Exact Mass642.24
IUPAC Name(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
SMILESCC(=O)OC1CC2(C)C(CC(OI)C3C4(C)CCC(O)C(C)C4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C31H47IO6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(38-32)27-29(5)13-12-23(34)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)33/h9,18,21-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-
InChIKeyOCNKIEUSUDQSTO-QOMWVZHYSA-N
XLogP7.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(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
(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
(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 (2E)-2-[(4S)-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 44655891
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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC1CC2(C)C(CC(OI)C3C4(C)CCC(O)C(C)C4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is OCNKIEUSUDQSTO-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H47IO6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(38-32)27-29(5)13-12-23(34)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)33/h9,18,21-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-.
What are the key properties of (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?
(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 has a molecular weight of 642.62 g/mol, XLogP of 7.04, 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-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 is sourced from PubChem (CID 139474060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).