1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate

C22H30O5 — CID 70519233

IUPAC1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
SMILESCC(OC(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C22H30O5/c1-13(27-19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12,17-18,26H,4-11H2,1-3H3,(H,24,25)/t17-,18-,20+,21-,22+/m0/s1
InChIKeyYMUYOSIHTVAXLR-QHGDMDKLSA-N
MW374.48 g/mol
LogP4.60
Rot. Bonds1

About 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate

1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate (PubChem CID 70519233) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
PubChem CID70519233
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
SMILESCC(OC(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C22H30O5/c1-13(27-19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12,17-18,26H,4-11H2,1-3H3,(H,24,25)/t17-,18-,20+,21-,22+/m0/s1
InChIKeyYMUYOSIHTVAXLR-QHGDMDKLSA-N
XLogP4.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate with MolForge

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Related Compounds

2-[(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanal
CID 57140876
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 90658865
2-[(8S,9S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethynyl acetate
CID 57109943
[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 166764359
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
CID 54003853
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate
CID 57000246
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid
CID 57264793

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate?
The IUPAC name of 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate (CID 70519233) is 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate.
What is the SMILES notation for 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate?
The canonical SMILES for 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate is CC(OC(=O)O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate?
The InChIKey is YMUYOSIHTVAXLR-QHGDMDKLSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(27-19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12,17-18,26H,4-11H2,1-3H3,(H,24,25)/t17-,18-,20+,21-,22+/m0/s1.
What are the key properties of 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate?
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate has a molecular weight of 374.48 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate is sourced from PubChem (CID 70519233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).