(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C25H37NO — CID 67225440

IUPAC(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(C4CCCNC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h6,13,16-17,21-23,26H,4-5,7-12,14-15H2,1-3H3/t16-,17?,21-,22-,23-,24-,25+/m0/s1
InChIKeyGIANKWZYTQDYID-DUHLDKFPSA-N
MW367.58 g/mol
LogP5.30
Rot. Bonds1

About (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67225440) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67225440
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(C4CCCNC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h6,13,16-17,21-23,26H,4-5,7-12,14-15H2,1-3H3/t16-,17?,21-,22-,23-,24-,25+/m0/s1
InChIKeyGIANKWZYTQDYID-DUHLDKFPSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 67225440) is (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(C4CCCNC4)=CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GIANKWZYTQDYID-DUHLDKFPSA-N. The full InChI is InChI=1S/C25H37NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h6,13,16-17,21-23,26H,4-5,7-12,14-15H2,1-3H3/t16-,17?,21-,22-,23-,24-,25+/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 367.58 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67225440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).