[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid

C18H25O5P — CID 70357100

IUPAC[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESC[C@]12CC[C@@H]3C4=CCC(O)(P(=O)(O)O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H25O5P/c1-17-8-6-13-12-7-9-18(20,24(21,22)23)10-11(12)2-3-14(13)15(17)4-5-16(17)19/h7,10,13-15,20H,2-6,8-9H2,1H3,(H2,21,22,23)/t13-,14-,15+,17+,18?/m1/s1
InChIKeyGCDUNRZVBJJFHX-ITZGOJCESA-N
MW352.37 g/mol
LogP2.91
Rot. Bonds1

About [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid

[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid (PubChem CID 70357100) has the molecular formula C18H25O5P and a molecular weight of 352.37 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
PubChem CID70357100
Molecular FormulaC18H25O5P
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESC[C@]12CC[C@@H]3C4=CCC(O)(P(=O)(O)O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H25O5P/c1-17-8-6-13-12-7-9-18(20,24(21,22)23)10-11(12)2-3-14(13)15(17)4-5-16(17)19/h7,10,13-15,20H,2-6,8-9H2,1H3,(H2,21,22,23)/t13-,14-,15+,17+,18?/m1/s1
InChIKeyGCDUNRZVBJJFHX-ITZGOJCESA-N
XLogP2.91
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 163547663
2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propanal
CID 10913931
CID 57413325
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(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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CID 58356492
CID 58356492
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one
CID 54201892
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
bis(rhodium);(13S)-2,3,13-trimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-id-17-one
CID 59985754
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The IUPAC name of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid (CID 70357100) is [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid.
What is the SMILES notation for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The canonical SMILES for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid is C[C@]12CC[C@@H]3C4=CCC(O)(P(=O)(O)O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
The InChIKey is GCDUNRZVBJJFHX-ITZGOJCESA-N. The full InChI is InChI=1S/C18H25O5P/c1-17-8-6-13-12-7-9-18(20,24(21,22)23)10-11(12)2-3-14(13)15(17)4-5-16(17)19/h7,10,13-15,20H,2-6,8-9H2,1H3,(H2,21,22,23)/t13-,14-,15+,17+,18?/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid?
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid has a molecular weight of 352.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid is sourced from PubChem (CID 70357100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).