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

C23H35NO — CID 54314150

IUPAC(8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCN(CC)C1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H35NO/c1-5-24(6-2)17-11-13-22(3)16(15-17)7-8-18-19-9-10-21(25)23(19,4)14-12-20(18)22/h7,15,18-20H,5-6,8-14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeySMYYITFZNDEYRP-CWMMHYCISA-N
MW341.54 g/mol
LogP5.35
Rot. Bonds3

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

(8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 54314150) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID54314150
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name(8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCN(CC)C1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C23H35NO/c1-5-24(6-2)17-11-13-22(3)16(15-17)7-8-18-19-9-10-21(25)23(19,4)14-12-20(18)22/h7,15,18-20H,5-6,8-14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeySMYYITFZNDEYRP-CWMMHYCISA-N
XLogP5.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-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)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 54314150) is (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-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)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CCN(CC)C1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is SMYYITFZNDEYRP-CWMMHYCISA-N. The full InChI is InChI=1S/C23H35NO/c1-5-24(6-2)17-11-13-22(3)16(15-17)7-8-18-19-9-10-21(25)23(19,4)14-12-20(18)22/h7,15,18-20H,5-6,8-14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 341.54 g/mol, XLogP of 5.35, 3 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)-3-(diethylamino)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 54314150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).