[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate

C24H34O5 — CID 51056014

IUPAC[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC3OCCC(=O)[C@@]32O)C1
InChIInChI=1S/C24H34O5/c1-14(25)29-16-6-9-22(2)15(12-16)4-5-17-18(22)7-10-23(3)19(17)13-21-24(23,27)20(26)8-11-28-21/h4,16-19,21,27H,5-13H2,1-3H3/t16?,17?,18?,19?,21?,22-,23-,24+/m0/s1
InChIKeyHRBQZEAFBRSQRN-MRTFHHEJSA-N
MW402.53 g/mol
LogP3.58
Rot. Bonds1

About [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate

[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate (PubChem CID 51056014) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate.

Molecular Properties

Compound Name[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
PubChem CID51056014
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC3OCCC(=O)[C@@]32O)C1
InChIInChI=1S/C24H34O5/c1-14(25)29-16-6-9-22(2)15(12-16)4-5-17-18(22)7-10-23(3)19(17)13-21-24(23,27)20(26)8-11-28-21/h4,16-19,21,27H,5-13H2,1-3H3/t16?,17?,18?,19?,21?,22-,23-,24+/m0/s1
InChIKeyHRBQZEAFBRSQRN-MRTFHHEJSA-N
XLogP3.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800

Frequently Asked Questions

What is the IUPAC name of [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate?
The IUPAC name of [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate (CID 51056014) is [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate.
What is the SMILES notation for [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate?
The canonical SMILES for [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC3OCCC(=O)[C@@]32O)C1.
What is the InChIKey of [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate?
The InChIKey is HRBQZEAFBRSQRN-MRTFHHEJSA-N. The full InChI is InChI=1S/C24H34O5/c1-14(25)29-16-6-9-22(2)15(12-16)4-5-17-18(22)7-10-23(3)19(17)13-21-24(23,27)20(26)8-11-28-21/h4,16-19,21,27H,5-13H2,1-3H3/t16?,17?,18?,19?,21?,22-,23-,24+/m0/s1.
What are the key properties of [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate?
[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate is sourced from PubChem (CID 51056014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).