[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate

C33H53O4P — CID 172682569

IUPAC[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate
SMILESCC(C)CCC[C@@H](C)[C@H]1C(OP(=O)(O)O)(c2ccccc2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H53O4P/c1-23(2)12-11-13-24(3)30-32(5)21-19-28-27(18-17-25-14-9-10-20-31(25,28)4)29(32)22-33(30,37-38(34,35)36)26-15-7-6-8-16-26/h6-8,15-16,23-25,27-30H,9-14,17-22H2,1-5H3,(H2,34,35,36)/t24-,25?,27-,28+,29+,30-,31+,32+,33?/m1/s1
InChIKeyAPIFDCMCNFUXRB-JQAUYYCQSA-N
MW544.76 g/mol
LogP9.11
Rot. Bonds8

About [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate

[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate (PubChem CID 172682569) has the molecular formula C33H53O4P and a molecular weight of 544.76 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate
PubChem CID172682569
Molecular FormulaC33H53O4P
Molecular Weight544.76 g/mol
Exact Mass544.37
IUPAC Name[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate
SMILESCC(C)CCC[C@@H](C)[C@H]1C(OP(=O)(O)O)(c2ccccc2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H53O4P/c1-23(2)12-11-13-24(3)30-32(5)21-19-28-27(18-17-25-14-9-10-20-31(25,28)4)29(32)22-33(30,37-38(34,35)36)26-15-7-6-8-16-26/h6-8,15-16,23-25,27-30H,9-14,17-22H2,1-5H3,(H2,34,35,36)/t24-,25?,27-,28+,29+,30-,31+,32+,33?/m1/s1
InChIKeyAPIFDCMCNFUXRB-JQAUYYCQSA-N
XLogP9.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol
CID 148919158
(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
CID 91016520
O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate
CID 154108719
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174693446
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 174877523
(8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol
CID 170325811

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate?
The IUPAC name of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate (CID 172682569) is [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate is CC(C)CCC[C@@H](C)[C@H]1C(OP(=O)(O)O)(c2ccccc2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate?
The InChIKey is APIFDCMCNFUXRB-JQAUYYCQSA-N. The full InChI is InChI=1S/C33H53O4P/c1-23(2)12-11-13-24(3)30-32(5)21-19-28-27(18-17-25-14-9-10-20-31(25,28)4)29(32)22-33(30,37-38(34,35)36)26-15-7-6-8-16-26/h6-8,15-16,23-25,27-30H,9-14,17-22H2,1-5H3,(H2,34,35,36)/t24-,25?,27-,28+,29+,30-,31+,32+,33?/m1/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate?
[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate has a molecular weight of 544.76 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate is sourced from PubChem (CID 172682569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).