[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

C22H33O8P — CID 67841175

IUPAC[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C22H33O8P/c1-12-8-16-15-5-4-13-9-14(23)6-7-20(13,2)19(15)17(24)10-21(16,3)22(12,26)18(25)11-30-31(27,28)29/h9,12,15-17,19,24,26H,4-8,10-11H2,1-3H3,(H2,27,28,29)/t12?,15-,16-,17-,19+,20-,21-,22-/m0/s1
InChIKeyXTJSHUIAVDQYAK-RKWUGSGWSA-N
MW456.47 g/mol
LogP2.14
Rot. Bonds4

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 67841175) has the molecular formula C22H33O8P and a molecular weight of 456.47 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID67841175
Molecular FormulaC22H33O8P
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C22H33O8P/c1-12-8-16-15-5-4-13-9-14(23)6-7-20(13,2)19(15)17(24)10-21(16,3)22(12,26)18(25)11-30-31(27,28)29/h9,12,15-17,19,24,26H,4-8,10-11H2,1-3H3,(H2,27,28,29)/t12?,15-,16-,17-,19+,20-,21-,22-/m0/s1
InChIKeyXTJSHUIAVDQYAK-RKWUGSGWSA-N
XLogP2.14
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate with MolForge

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Related Compounds

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] dihydrogen phosphate
CID 3645
(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139337731
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 172873920
sodium;hydride;[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] dihydrogen phosphate
CID 173089886
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate (CID 67841175) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate is CC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is XTJSHUIAVDQYAK-RKWUGSGWSA-N. The full InChI is InChI=1S/C22H33O8P/c1-12-8-16-15-5-4-13-9-14(23)6-7-20(13,2)19(15)17(24)10-21(16,3)22(12,26)18(25)11-30-31(27,28)29/h9,12,15-17,19,24,26H,4-8,10-11H2,1-3H3,(H2,27,28,29)/t12?,15-,16-,17-,19+,20-,21-,22-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 456.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 67841175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).