(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C24H37NO2 — CID 67225782

IUPAC(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)CC1=C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(C3CCCCN3)=CC[C@@H]12
InChIInChI=1S/C24H37NO2/c1-23-10-8-16(26)13-15(23)14-21(27)22-18-7-6-17(20-5-3-4-12-25-20)24(18,2)11-9-19(22)23/h6,14,16,18-22,25-27H,3-5,7-13H2,1-2H3/t16-,18-,19-,20?,21+,22-,23-,24+/m0/s1
InChIKeyWYMDEKOKEFBHEB-FHOHOPBLSA-N
MW371.57 g/mol
LogP3.96
Rot. Bonds1

About (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 67225782) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID67225782
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)CC1=C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(C3CCCCN3)=CC[C@@H]12
InChIInChI=1S/C24H37NO2/c1-23-10-8-16(26)13-15(23)14-21(27)22-18-7-6-17(20-5-3-4-12-25-20)24(18,2)11-9-19(22)23/h6,14,16,18-22,25-27H,3-5,7-13H2,1-2H3/t16-,18-,19-,20?,21+,22-,23-,24+/m0/s1
InChIKeyWYMDEKOKEFBHEB-FHOHOPBLSA-N
XLogP3.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 67225782) is (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12CC[C@H](O)CC1=C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(C3CCCCN3)=CC[C@@H]12.
What is the InChIKey of (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is WYMDEKOKEFBHEB-FHOHOPBLSA-N. The full InChI is InChI=1S/C24H37NO2/c1-23-10-8-16(26)13-15(23)14-21(27)22-18-7-6-17(20-5-3-4-12-25-20)24(18,2)11-9-19(22)23/h6,14,16,18-22,25-27H,3-5,7-13H2,1-2H3/t16-,18-,19-,20?,21+,22-,23-,24+/m0/s1.
What are the key properties of (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 371.57 g/mol, XLogP of 3.96, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-piperidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 67225782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).