(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

C24H33NO3 — CID 57159766

IUPAC(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CCC(O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3cccnc3)CC[C@@]12O
InChIInChI=1S/C24H33NO3/c1-21-9-7-18(26)14-16(21)5-6-20-19(21)8-10-22(2)23(27,11-12-24(20,22)28)17-4-3-13-25-15-17/h3-4,13-15,18-20,26-28H,5-12H2,1-2H3/t18?,19-,20-,21+,22-,23?,24-/m1/s1
InChIKeyVGXSVKCWQMADRH-BTNZFBCUSA-N
MW383.53 g/mol
LogP3.71
Rot. Bonds1

About (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (PubChem CID 57159766) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
PubChem CID57159766
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SMILESC[C@]12CCC(O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3cccnc3)CC[C@@]12O
InChIInChI=1S/C24H33NO3/c1-21-9-7-18(26)14-16(21)5-6-20-19(21)8-10-22(2)23(27,11-12-24(20,22)28)17-4-3-13-25-15-17/h3-4,13-15,18-20,26-28H,5-12H2,1-2H3/t18?,19-,20-,21+,22-,23?,24-/m1/s1
InChIKeyVGXSVKCWQMADRH-BTNZFBCUSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyrimidin-2-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639850
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(1,3-thiazol-2-yl)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67640394
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pyridin-3-yl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67584101
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-3-prop-2-enoxy-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22865413
(8R,9R,10R,13S,14R)-3-(3-aminopropoxy)-10,13-dimethyl-17-phenyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640041
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenyl-2,3,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 57202293
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67639800
(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46945548
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640265
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66574395

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol (CID 57159766) is (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol.
What is the SMILES notation for (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The canonical SMILES for (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is C[C@]12CCC(O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3cccnc3)CC[C@@]12O.
What is the InChIKey of (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
The InChIKey is VGXSVKCWQMADRH-BTNZFBCUSA-N. The full InChI is InChI=1S/C24H33NO3/c1-21-9-7-18(26)14-16(21)5-6-20-19(21)8-10-22(2)23(27,11-12-24(20,22)28)17-4-3-13-25-15-17/h3-4,13-15,18-20,26-28H,5-12H2,1-2H3/t18?,19-,20-,21+,22-,23?,24-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol?
(8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol has a molecular weight of 383.53 g/mol, XLogP of 3.71, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol is sourced from PubChem (CID 57159766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).