(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide

C29H47NO2 — CID 22837115

IUPAC(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide
SMILESCCN(CC)C(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO2/c1-6-30(7-2)27(32)10-8-9-20(3)24-13-14-25-23-12-11-21-19-22(31)15-17-28(21,4)26(23)16-18-29(24,25)5/h19-20,23-26H,6-18H2,1-5H3/t20-,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyTYPCAQGRTXLMBO-RLGJHICRSA-N
MW441.70 g/mol
LogP6.81
Rot. Bonds7

About (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide

(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide (PubChem CID 22837115) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide.

Molecular Properties

Compound Name(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide
PubChem CID22837115
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide
SMILESCCN(CC)C(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO2/c1-6-30(7-2)27(32)10-8-9-20(3)24-13-14-25-23-12-11-21-19-22(31)15-17-28(21,4)26(23)16-18-29(24,25)5/h19-20,23-26H,6-18H2,1-5H3/t20-,23+,24-,25+,26+,28+,29-/m1/s1
InChIKeyTYPCAQGRTXLMBO-RLGJHICRSA-N
XLogP6.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide?
The IUPAC name of (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide (CID 22837115) is (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide.
What is the SMILES notation for (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide?
The canonical SMILES for (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide is CCN(CC)C(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide?
The InChIKey is TYPCAQGRTXLMBO-RLGJHICRSA-N. The full InChI is InChI=1S/C29H47NO2/c1-6-30(7-2)27(32)10-8-9-20(3)24-13-14-25-23-12-11-21-19-22(31)15-17-28(21,4)26(23)16-18-29(24,25)5/h19-20,23-26H,6-18H2,1-5H3/t20-,23+,24-,25+,26+,28+,29-/m1/s1.
What are the key properties of (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide?
(5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide has a molecular weight of 441.70 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-diethylhexanamide is sourced from PubChem (CID 22837115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).