(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H41NO — CID 169490211

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(/C=C/[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)n1
InChIInChI=1S/C29H41NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-10,19,23-27,31H,11-18H2,1-4H3/b10-8+/t19-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyTZUADTUVEYZNOH-DUYRDQBQSA-N
MW419.65 g/mol
LogP6.98
Rot. Bonds3

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169490211) has the molecular formula C29H41NO and a molecular weight of 419.65 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169490211
Molecular FormulaC29H41NO
Molecular Weight419.65 g/mol
Exact Mass419.32
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(/C=C/[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)n1
InChIInChI=1S/C29H41NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-10,19,23-27,31H,11-18H2,1-4H3/b10-8+/t19-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyTZUADTUVEYZNOH-DUYRDQBQSA-N
XLogP6.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169490211) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cccc(/C=C/[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)n1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is TZUADTUVEYZNOH-DUYRDQBQSA-N. The full InChI is InChI=1S/C29H41NO/c1-19(8-10-22-7-5-6-20(2)30-22)25-12-13-26-24-11-9-21-18-23(31)14-16-28(21,3)27(24)15-17-29(25,26)4/h5-10,19,23-27,31H,11-18H2,1-4H3/b10-8+/t19-,23+,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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 419.65 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-4-(6-methyl-2-pyridinyl)but-3-en-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 169490211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).