(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C24H35NO — CID 134933043

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(N3CCCCC3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H35NO/c1-23-12-10-18(25-14-4-3-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h6,16,19-21H,3-5,7-15H2,1-2H3/t19-,20-,21-,23-,24-/m0/s1
InChIKeySBRDNQFRHKWJGH-AIOUOIRPSA-N
MW353.55 g/mol
LogP5.50
Rot. Bonds1

About (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 134933043) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID134933043
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(N3CCCCC3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H35NO/c1-23-12-10-18(25-14-4-3-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h6,16,19-21H,3-5,7-15H2,1-2H3/t19-,20-,21-,23-,24-/m0/s1
InChIKeySBRDNQFRHKWJGH-AIOUOIRPSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 134933043) is (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(N3CCCCC3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is SBRDNQFRHKWJGH-AIOUOIRPSA-N. The full InChI is InChI=1S/C24H35NO/c1-23-12-10-18(25-14-4-3-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23/h6,16,19-21H,3-5,7-15H2,1-2H3/t19-,20-,21-,23-,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 353.55 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134933043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).