(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H41NO2 — CID 169312632

IUPAC(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1
InChIInChI=1S/C28H41NO2/c1-18-5-10-26(29-16-18)31-17-19(2)23-8-9-24-22-7-6-20-15-21(30)11-13-27(20,3)25(22)12-14-28(23,24)4/h5-6,10,16,19,21-25,30H,7-9,11-15,17H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyNGQIFSACDSWKKG-JDTILAPWSA-N
MW423.64 g/mol
LogP6.34
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312632) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312632
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1
InChIInChI=1S/C28H41NO2/c1-18-5-10-26(29-16-18)31-17-19(2)23-8-9-24-22-7-6-20-15-21(30)11-13-27(20,3)25(22)12-14-28(23,24)4/h5-6,10,16,19,21-25,30H,7-9,11-15,17H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyNGQIFSACDSWKKG-JDTILAPWSA-N
XLogP6.34
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312632) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is NGQIFSACDSWKKG-JDTILAPWSA-N. The full InChI is InChI=1S/C28H41NO2/c1-18-5-10-26(29-16-18)31-17-19(2)23-8-9-24-22-7-6-20-15-21(30)11-13-27(20,3)25(22)12-14-28(23,24)4/h5-6,10,16,19,21-25,30H,7-9,11-15,17H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 423.64 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).