[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate

C19H24O3 — CID 11197352

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@@H]3c4ccc(OC=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H24O3/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10-11,15-18,21H,2,4,6-9H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeySQHMQZKBDMKVED-GFEQUFNTSA-N
MW300.40 g/mol
LogP3.44
Rot. Bonds2

About [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate (PubChem CID 11197352) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
PubChem CID11197352
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
SMILESC[C@]12CC[C@@H]3c4ccc(OC=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H24O3/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10-11,15-18,21H,2,4,6-9H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeySQHMQZKBDMKVED-GFEQUFNTSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate with MolForge

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Related Compounds

(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8S,9S,13S,14S,17S)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 92961862
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate (CID 11197352) is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate is C[C@]12CC[C@@H]3c4ccc(OC=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate?
The InChIKey is SQHMQZKBDMKVED-GFEQUFNTSA-N. The full InChI is InChI=1S/C19H24O3/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10-11,15-18,21H,2,4,6-9H2,1H3/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate?
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate has a molecular weight of 300.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate is sourced from PubChem (CID 11197352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).