(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H43NO — CID 169312912

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H43NO/c1-20(8-10-22-7-5-6-18-30-22)24-12-13-25-23-11-9-21-19-27(2,31)16-17-28(21,3)26(23)14-15-29(24,25)4/h5-7,9,18,20,23-26,31H,8,10-17,19H2,1-4H3/t20-,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeySDJJRZOSTAPLIM-HZEDMITCSA-N
MW421.67 g/mol
LogP6.98
Rot. Bonds4

About (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 169312912) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID169312912
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H43NO/c1-20(8-10-22-7-5-6-18-30-22)24-12-13-25-23-11-9-21-19-27(2,31)16-17-28(21,3)26(23)14-15-29(24,25)4/h5-7,9,18,20,23-26,31H,8,10-17,19H2,1-4H3/t20-,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeySDJJRZOSTAPLIM-HZEDMITCSA-N
XLogP6.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
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)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 169312912) is (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is SDJJRZOSTAPLIM-HZEDMITCSA-N. The full InChI is InChI=1S/C29H43NO/c1-20(8-10-22-7-5-6-18-30-22)24-12-13-25-23-11-9-21-19-27(2,31)16-17-28(21,3)26(23)14-15-29(24,25)4/h5-7,9,18,20,23-26,31H,8,10-17,19H2,1-4H3/t20-,23+,24-,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 421.67 g/mol, XLogP of 6.98, 4 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)-3,10,13-trimethyl-17-[(2R)-4-pyridin-2-ylbutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).