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

C24H37NO2 — CID 67225750

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CCC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(C3CCCNC3)=CC[C@@H]12
InChIInChI=1S/C24H37NO2/c1-23-9-7-17(26)12-16(23)13-21(27)22-19-6-5-18(15-4-3-11-25-14-15)24(19,2)10-8-20(22)23/h5,13,15,17,19-22,25-27H,3-4,6-12,14H2,1-2H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1
InChIKeyQAHDHWGFUZQORZ-WBUIXSSUSA-N
MW371.57 g/mol
LogP3.82
Rot. Bonds1

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

(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 67225750) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID67225750
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CCC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(C3CCCNC3)=CC[C@@H]12
InChIInChI=1S/C24H37NO2/c1-23-9-7-17(26)12-16(23)13-21(27)22-19-6-5-18(15-4-3-11-25-14-15)24(19,2)10-8-20(22)23/h5,13,15,17,19-22,25-27H,3-4,6-12,14H2,1-2H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1
InChIKeyQAHDHWGFUZQORZ-WBUIXSSUSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-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 (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 67225750) is (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-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 (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12CCC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(C3CCCNC3)=CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is QAHDHWGFUZQORZ-WBUIXSSUSA-N. The full InChI is InChI=1S/C24H37NO2/c1-23-9-7-17(26)12-16(23)13-21(27)22-19-6-5-18(15-4-3-11-25-14-15)24(19,2)10-8-20(22)23/h5,13,15,17,19-22,25-27H,3-4,6-12,14H2,1-2H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-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 3.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 67225750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).