(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

C26H43NO — CID 141192379

IUPAC(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESC[C@@H]1C[C@@]2(O)C[C@H](/C=C\[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C26H43NO/c1-18-15-26(28)16-19(6-7-20-10-14-27-17-20)8-13-25(26,3)22-9-12-24(2)11-4-5-21(24)23(18)22/h6-7,18-23,27-28H,4-5,8-17H2,1-3H3/b7-6-/t18-,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1
InChIKeyJKKUWAAXADXBGG-YWLYQHAVSA-N
MW385.64 g/mol
LogP5.56
Rot. Bonds2

About (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol

(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (PubChem CID 141192379) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
PubChem CID141192379
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
SMILESC[C@@H]1C[C@@]2(O)C[C@H](/C=C\[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C26H43NO/c1-18-15-26(28)16-19(6-7-20-10-14-27-17-20)8-13-25(26,3)22-9-12-24(2)11-4-5-21(24)23(18)22/h6-7,18-23,27-28H,4-5,8-17H2,1-3H3/b7-6-/t18-,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1
InChIKeyJKKUWAAXADXBGG-YWLYQHAVSA-N
XLogP5.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The IUPAC name of (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol (CID 141192379) is (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is C[C@@H]1C[C@@]2(O)C[C@H](/C=C\[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
The InChIKey is JKKUWAAXADXBGG-YWLYQHAVSA-N. The full InChI is InChI=1S/C26H43NO/c1-18-15-26(28)16-19(6-7-20-10-14-27-17-20)8-13-25(26,3)22-9-12-24(2)11-4-5-21(24)23(18)22/h6-7,18-23,27-28H,4-5,8-17H2,1-3H3/b7-6-/t18-,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol?
(3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol has a molecular weight of 385.64 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8S,9S,10R,13S,14S)-7,10,13-trimethyl-3-[(Z)-2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 141192379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).