[(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

C25H32O5 — CID 89075197

IUPAC[(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
SMILESC=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H]([C@@H]4C[C@@H]4[C@@]3(O)/C=C\OC(=O)O)[C@@H]21
InChIInChI=1S/C25H32O5/c1-3-14-11-15-12-16(26)5-6-17(15)18-7-8-24(4-2)22(21(14)18)19-13-20(19)25(24,29)9-10-30-23(27)28/h3,9-10,12,14,17-22,29H,1,4-8,11,13H2,2H3,(H,27,28)/b10-9-/t14-,17+,18-,19-,20+,21-,22+,24+,25+/m1/s1
InChIKeyDMKFEFDJHODOJK-IOCKMIARSA-N
MW412.53 g/mol
LogP4.73
Rot. Bonds4

About [(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

[(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 (PubChem CID 89075197) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89075197
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(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
SMILESC=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H]([C@@H]4C[C@@H]4[C@@]3(O)/C=C\OC(=O)O)[C@@H]21
InChIInChI=1S/C25H32O5/c1-3-14-11-15-12-16(26)5-6-17(15)18-7-8-24(4-2)22(21(14)18)19-13-20(19)25(24,29)9-10-30-23(27)28/h3,9-10,12,14,17-22,29H,1,4-8,11,13H2,2H3,(H,27,28)/b10-9-/t14-,17+,18-,19-,20+,21-,22+,24+,25+/m1/s1
InChIKeyDMKFEFDJHODOJK-IOCKMIARSA-N
XLogP4.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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)-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
(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)-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
(5S,7'S,11'R)-18'-ethenyl-7'-ethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612687
(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
(3'S,5'S,7'S)-18'-ethenyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827853
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
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
methyl (Z)-4-(1-cyclopropyl-10-ethenyl-2-ethyl-7-oxo-1,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthren-2-yl)but-2-enoate
CID 89115058
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H]([C@@H]4C[C@@H]4[C@@]3(O)/C=C\OC(=O)O)[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is DMKFEFDJHODOJK-IOCKMIARSA-N. The full InChI is InChI=1S/C25H32O5/c1-3-14-11-15-12-16(26)5-6-17(15)18-7-8-24(4-2)22(21(14)18)19-13-20(19)25(24,29)9-10-30-23(27)28/h3,9-10,12,14,17-22,29H,1,4-8,11,13H2,2H3,(H,27,28)/b10-9-/t14-,17+,18-,19-,20+,21-,22+,24+,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 412.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89075197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).