2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate

C23H32O4 — CID 68735249

IUPAC2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C5(CC5)C[C@@H]43)[C@@H]1CC[C@H]2CCOC(=O)O
InChIInChI=1S/C23H32O4/c1-22-8-6-16-17(19(22)5-3-15(22)7-11-27-21(25)26)4-2-14-12-20(24)23(9-10-23)13-18(14)16/h12,15-19H,2-11,13H2,1H3,(H,25,26)/t15-,16-,17+,18-,19-,22+/m0/s1
InChIKeyOVJKKMPTMDJXBK-XFDVGANFSA-N
MW372.51 g/mol
LogP5.22
Rot. Bonds3

About 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate

2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate (PubChem CID 68735249) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate
PubChem CID68735249
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C5(CC5)C[C@@H]43)[C@@H]1CC[C@H]2CCOC(=O)O
InChIInChI=1S/C23H32O4/c1-22-8-6-16-17(19(22)5-3-15(22)7-11-27-21(25)26)4-2-14-12-20(24)23(9-10-23)13-18(14)16/h12,15-19H,2-11,13H2,1H3,(H,25,26)/t15-,16-,17+,18-,19-,22+/m0/s1
InChIKeyOVJKKMPTMDJXBK-XFDVGANFSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate with MolForge

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Related Compounds

ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile
CID 91043214
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
17-(2-methoxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162857897
3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal
CID 89166333
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate?
The IUPAC name of 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate (CID 68735249) is 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate?
The canonical SMILES for 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C5(CC5)C[C@@H]43)[C@@H]1CC[C@H]2CCOC(=O)O.
What is the InChIKey of 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate?
The InChIKey is OVJKKMPTMDJXBK-XFDVGANFSA-N. The full InChI is InChI=1S/C23H32O4/c1-22-8-6-16-17(19(22)5-3-15(22)7-11-27-21(25)26)4-2-14-12-20(24)23(9-10-23)13-18(14)16/h12,15-19H,2-11,13H2,1H3,(H,25,26)/t15-,16-,17+,18-,19-,22+/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate?
2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate has a molecular weight of 372.51 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 68735249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).