[(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

C24H32O5 — CID 70893526

IUPAC[(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
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1CC[C@@H]1[C@@]2(O)/C=C\OC(=O)O
InChIInChI=1S/C24H32O5/c1-2-23-10-9-17-16-6-4-15(25)13-14(16)3-5-18(17)21(23)19-7-8-20(19)24(23,28)11-12-29-22(26)27/h11-13,16-21,28H,2-10H2,1H3,(H,26,27)/b12-11-/t16-,17+,18+,19+,20-,21+,23-,24-/m0/s1
InChIKeyPOIDVUSQDIEQFZ-SRVCNZPGSA-N
MW400.52 g/mol
LogP4.70
Rot. Bonds3

About [(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

[(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 (PubChem CID 70893526) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70893526
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(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
SMILESCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1CC[C@@H]1[C@@]2(O)/C=C\OC(=O)O
InChIInChI=1S/C24H32O5/c1-2-23-10-9-17-16-6-4-15(25)13-14(16)3-5-18(17)21(23)19-7-8-20(19)24(23,28)11-12-29-22(26)27/h11-13,16-21,28H,2-10H2,1H3,(H,26,27)/b12-11-/t16-,17+,18+,19+,20-,21+,23-,24-/m0/s1
InChIKeyPOIDVUSQDIEQFZ-SRVCNZPGSA-N
XLogP4.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
CID 68776337
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate
CID 89075164
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
[(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
(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 46234435
(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
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1CC[C@@H]1[C@@]2(O)/C=C\OC(=O)O.
What is the InChIKey of [(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?
The InChIKey is POIDVUSQDIEQFZ-SRVCNZPGSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-23-10-9-17-16-6-4-15(25)13-14(16)3-5-18(17)21(23)19-7-8-20(19)24(23,28)11-12-29-22(26)27/h11-13,16-21,28H,2-10H2,1H3,(H,26,27)/b12-11-/t16-,17+,18+,19+,20-,21+,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 400.52 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70893526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).