(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H42N2O2 — CID 129091957

IUPAC(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccncn1
InChIInChI=1S/C27H42N2O2/c1-25-12-9-20(30)16-18(25)4-5-21-22-6-7-24(26(22,2)13-10-23(21)25)27(3,31)14-8-19-11-15-28-17-29-19/h11,15,17-18,20-24,30-31H,4-10,12-14,16H2,1-3H3/t18?,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyGGVFBFYYWCIJDA-BPZLCZHDSA-N
MW426.65 g/mol
LogP5.18
Rot. Bonds4

About (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129091957) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID129091957
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccncn1
InChIInChI=1S/C27H42N2O2/c1-25-12-9-20(30)16-18(25)4-5-21-22-6-7-24(26(22,2)13-10-23(21)25)27(3,31)14-8-19-11-15-28-17-29-19/h11,15,17-18,20-24,30-31H,4-10,12-14,16H2,1-3H3/t18?,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyGGVFBFYYWCIJDA-BPZLCZHDSA-N
XLogP5.18
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129093068
(3S,8R,9S,10S,13S,14S,17S)-17-[4-(6-chloro-2-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155130733
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091950
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxy-1-pyridin-3-ylethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11761133
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxypent-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166065543
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropane-1,3-diol
CID 163519026
(10S)-10,13-dimethyl-17-[(2S)-4-(1,3,5-triazin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 145304034
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091939
10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 145304055
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134151699

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 129091957) is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCc1ccncn1.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GGVFBFYYWCIJDA-BPZLCZHDSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-25-12-9-20(30)16-18(25)4-5-21-22-6-7-24(26(22,2)13-10-23(21)25)27(3,31)14-8-19-11-15-28-17-29-19/h11,15,17-18,20-24,30-31H,4-10,12-14,16H2,1-3H3/t18?,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 426.65 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129091957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).