(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C34H54N2O3 — CID 118705689

IUPAC(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O3.C10H14N2/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h15-21,25H,4-14H2,1-3H3,(H,26,27);2,4,6,8,10H,3,5,7H2,1H3/t15-,16-,17-,18+,19-,20+,21+,23+,24-;10-/m10/s1
InChIKeyAMSPLRPWZGXZGP-ONUZSOEVSA-N
MW538.82 g/mol
LogP7.36
Rot. Bonds5

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 118705689) has the molecular formula C34H54N2O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID118705689
Molecular FormulaC34H54N2O3
Molecular Weight538.82 g/mol
Exact Mass538.41
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O3.C10H14N2/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h15-21,25H,4-14H2,1-3H3,(H,26,27);2,4,6,8,10H,3,5,7H2,1H3/t15-,16-,17-,18+,19-,20+,21+,23+,24-;10-/m10/s1
InChIKeyAMSPLRPWZGXZGP-ONUZSOEVSA-N
XLogP7.36
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine with MolForge

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Related Compounds

4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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]pentanoic acid
CID 6604247
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 102254573
(4R)-4-[(2S,5R,7R,11R,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoic acid
CID 126640962
(4R)-4-[(3R,10S,13R,17R)-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]pentanoic acid;oxolan-2-one
CID 23520754
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91474791
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 20849034
4-[(3S,5S,8R,9S,10S,13R,14S,17R)-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]-1-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one
CID 170306456
(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 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 118705689) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is AMSPLRPWZGXZGP-ONUZSOEVSA-N. The full InChI is InChI=1S/C24H40O3.C10H14N2/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h15-21,25H,4-14H2,1-3H3,(H,26,27);2,4,6,8,10H,3,5,7H2,1H3/t15-,16-,17-,18+,19-,20+,21+,23+,24-;10-/m10/s1.
What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 538.82 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 118705689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).