(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C23H35NO2 — CID 22796467

IUPAC(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CC=C(OC4CCCN4)C3)[C@H]21
InChIInChI=1S/C23H35NO2/c1-14-13-23(2)19(9-10-20(23)25)18-7-5-15-12-16(6-8-17(15)22(14)18)26-21-4-3-11-24-21/h6,14,18-22,24-25H,3-5,7-13H2,1-2H3/t14-,18-,19-,20-,21?,22+,23-/m0/s1
InChIKeyBFFCNZINGCVKRO-IQJMOZOHSA-N
MW357.54 g/mol
LogP4.53
Rot. Bonds2

About (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 22796467) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID22796467
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CC=C(OC4CCCN4)C3)[C@H]21
InChIInChI=1S/C23H35NO2/c1-14-13-23(2)19(9-10-20(23)25)18-7-5-15-12-16(6-8-17(15)22(14)18)26-21-4-3-11-24-21/h6,14,18-22,24-25H,3-5,7-13H2,1-2H3/t14-,18-,19-,20-,21?,22+,23-/m0/s1
InChIKeyBFFCNZINGCVKRO-IQJMOZOHSA-N
XLogP4.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 22796467) is (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CC=C(OC4CCCN4)C3)[C@H]21.
What is the InChIKey of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BFFCNZINGCVKRO-IQJMOZOHSA-N. The full InChI is InChI=1S/C23H35NO2/c1-14-13-23(2)19(9-10-20(23)25)18-7-5-15-12-16(6-8-17(15)22(14)18)26-21-4-3-11-24-21/h6,14,18-22,24-25H,3-5,7-13H2,1-2H3/t14-,18-,19-,20-,21?,22+,23-/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 357.54 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-pyrrolidin-2-yloxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 22796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).