2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid

C26H33NO3 — CID 67225873

IUPAC2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](CC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C26H33NO3/c1-25-9-7-19(28)14-18(25)12-17(13-23(29)30)24-21-6-5-20(16-4-3-11-27-15-16)26(21,2)10-8-22(24)25/h3-5,11-12,15,17,19,21-22,24,28H,6-10,13-14H2,1-2H3,(H,29,30)/t17-,19+,21+,22+,24+,25+,26-/m1/s1
InChIKeySEBKJXZZMIKEFL-LDWOXTILSA-N
MW407.55 g/mol
LogP5.10
Rot. Bonds3

About 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid

2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid (PubChem CID 67225873) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
PubChem CID67225873
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
SMILESC[C@]12CC[C@H](O)CC1=C[C@H](CC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C26H33NO3/c1-25-9-7-19(28)14-18(25)12-17(13-23(29)30)24-21-6-5-20(16-4-3-11-27-15-16)26(21,2)10-8-22(24)25/h3-5,11-12,15,17,19,21-22,24,28H,6-10,13-14H2,1-2H3,(H,29,30)/t17-,19+,21+,22+,24+,25+,26-/m1/s1
InChIKeySEBKJXZZMIKEFL-LDWOXTILSA-N
XLogP5.10
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224912
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 67225312
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968
decanoic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155089200
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225049
(3S,7S,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226389
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225696
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide
CID 118691578
(3R,7R,8R,9S,10R,13S,14S)-10,13,16-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 67225000
(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67248602

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?
The IUPAC name of 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid (CID 67225873) is 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid.
What is the SMILES notation for 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?
The canonical SMILES for 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid is C[C@]12CC[C@H](O)CC1=C[C@H](CC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?
The InChIKey is SEBKJXZZMIKEFL-LDWOXTILSA-N. The full InChI is InChI=1S/C26H33NO3/c1-25-9-7-19(28)14-18(25)12-17(13-23(29)30)24-21-6-5-20(16-4-3-11-27-15-16)26(21,2)10-8-22(24)25/h3-5,11-12,15,17,19,21-22,24,28H,6-10,13-14H2,1-2H3,(H,29,30)/t17-,19+,21+,22+,24+,25+,26-/m1/s1.
What are the key properties of 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid?
2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid has a molecular weight of 407.55 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid is sourced from PubChem (CID 67225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).