(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

C24H32O4 — CID 66844348

IUPAC(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
SMILESCC[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)/C=C\C(=O)O)[C@@H](C)CC1=CC(=O)CC[C@@H]13
InChIInChI=1S/C24H32O4/c1-3-23-8-6-17-16-5-4-15(25)11-14(16)10-13(2)21(17)22(23)18-12-19(18)24(23,28)9-7-20(26)27/h7,9,11,13,16-19,21-22,28H,3-6,8,10,12H2,1-2H3,(H,26,27)/b9-7-/t13-,16-,17+,18+,19-,21+,22-,23-,24-/m0/s1
InChIKeyWOANXESCKJXBDS-AQOKRKAASA-N
MW384.52 g/mol
LogP3.99
Rot. Bonds3

About (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

(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 (PubChem CID 66844348) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66844348
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(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
SMILESCC[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)/C=C\C(=O)O)[C@@H](C)CC1=CC(=O)CC[C@@H]13
InChIInChI=1S/C24H32O4/c1-3-23-8-6-17-16-5-4-15(25)11-14(16)10-13(2)21(17)22(23)18-12-19(18)24(23,28)9-7-20(26)27/h7,9,11,13,16-19,21-22,28H,3-6,8,10,12H2,1-2H3,(H,26,27)/b9-7-/t13-,16-,17+,18+,19-,21+,22-,23-,24-/m0/s1
InChIKeyWOANXESCKJXBDS-AQOKRKAASA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.99
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,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 with MolForge

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Related Compounds

(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
(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
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68779015
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18S)-18-ethenyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 89075197
(1R,2S,3R,5S,7S,10S,11R,18S)-7-ethyl-6,18-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25127597
(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
(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
3-[(1R,2S,3R,5R,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]propanoic acid
CID 68776699
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-18-cyclopropyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68778250
4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one
CID 70995919
[(Z)-2-[(1R,2R,3S,6S,7R,8S,11S,12R)-8-ethyl-7-hydroxy-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]ethenyl] hydrogen carbonate
CID 70893526

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)/C=C\C(=O)O)[C@@H](C)CC1=CC(=O)CC[C@@H]13.
What is the InChIKey of (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?
The InChIKey is WOANXESCKJXBDS-AQOKRKAASA-N. The full InChI is InChI=1S/C24H32O4/c1-3-23-8-6-17-16-5-4-15(25)11-14(16)10-13(2)21(17)22(23)18-12-19(18)24(23,28)9-7-20(26)27/h7,9,11,13,16-19,21-22,28H,3-6,8,10,12H2,1-2H3,(H,26,27)/b9-7-/t13-,16-,17+,18+,19-,21+,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66844348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).