(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid

C25H32O4 — CID 66844711

IUPAC(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(C5CC5)C(=O)CC[C@@H]43)[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\C(=O)O
InChIInChI=1S/C25H32O4/c1-24-10-8-15-14-6-7-20(26)22(13-2-3-13)16(14)4-5-17(15)23(24)18-12-19(18)25(24,29)11-9-21(27)28/h9,11,13-15,17-19,23,29H,2-8,10,12H2,1H3,(H,27,28)/b11-9-/t14-,15-,17-,18+,19-,23-,24+,25+/m1/s1
InChIKeyPUURRNQCLKCLPV-ORFSDJQDSA-N
MW396.53 g/mol
LogP4.14
Rot. Bonds3

About (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid

(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid (PubChem CID 66844711) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
PubChem CID66844711
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(C5CC5)C(=O)CC[C@@H]43)[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\C(=O)O
InChIInChI=1S/C25H32O4/c1-24-10-8-15-14-6-7-20(26)22(13-2-3-13)16(14)4-5-17(15)23(24)18-12-19(18)25(24,29)11-9-21(27)28/h9,11,13-15,17-19,23,29H,2-8,10,12H2,1H3,(H,27,28)/b11-9-/t14-,15-,17-,18+,19-,23-,24+,25+/m1/s1
InChIKeyPUURRNQCLKCLPV-ORFSDJQDSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-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

(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844534
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-18-ethenyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844660
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18R)-18-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 70893491
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18S)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844348
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
CID 70893519
(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 91054757
(8S,9S,10S,13S,14R,17S)-4-bromo-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125124419

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid (CID 66844711) is (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=C(C5CC5)C(=O)CC[C@@H]43)[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid?
The InChIKey is PUURRNQCLKCLPV-ORFSDJQDSA-N. The full InChI is InChI=1S/C25H32O4/c1-24-10-8-15-14-6-7-20(26)22(13-2-3-13)16(14)4-5-17(15)23(24)18-12-19(18)25(24,29)11-9-21(27)28/h9,11,13-15,17-19,23,29H,2-8,10,12H2,1H3,(H,27,28)/b11-9-/t14-,15-,17-,18+,19-,23-,24+,25+/m1/s1.
What are the key properties of (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid?
(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid has a molecular weight of 396.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid is sourced from PubChem (CID 66844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).