(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C23H38NO6P — CID 172768758

IUPAC(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C18H24O2.C5H14NO4P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-6(2,3)4-5-10-11(7,8)9/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/t14-,15-,16+,17?,18+;/m1./s1
InChIKeyMQZMFAWZQUAJPK-WAJSLEGFSA-N
MW455.53 g/mol
LogP2.78
Rot. Bonds4

About (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate

(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 172768758) has the molecular formula C23H38NO6P and a molecular weight of 455.53 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID172768758
Molecular FormulaC23H38NO6P
Molecular Weight455.53 g/mol
Exact Mass455.24
IUPAC Name(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C18H24O2.C5H14NO4P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-6(2,3)4-5-10-11(7,8)9/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/t14-,15-,16+,17?,18+;/m1./s1
InChIKeyMQZMFAWZQUAJPK-WAJSLEGFSA-N
XLogP2.78
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate with MolForge

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Related Compounds

(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,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,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(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
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
1,3-dinitrooxypropan-2-yl nitrate;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87486313
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium
CID 22870134
cyclohexyl hydrogen carbonate;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 161171424
benzoic acid;methanol;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 175107375

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 172768758) is (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2O.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is MQZMFAWZQUAJPK-WAJSLEGFSA-N. The full InChI is InChI=1S/C18H24O2.C5H14NO4P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-6(2,3)4-5-10-11(7,8)9/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/t14-,15-,16+,17?,18+;/m1./s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 455.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 172768758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).