[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate

C21H29NO3 — CID 166888729

IUPAC[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
SMILESCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(N)=O)C12
InChIInChI=1S/C21H29NO3/c1-3-12-10-13-11-14(23)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(22)24/h4-5,11-12,16-19,23H,3,6-10H2,1-2H3,(H2,22,24)/t12?,16?,17?,18-,19?,21-/m0/s1
InChIKeyRALODXPMGCHBTM-YNESOWFDSA-N
MW343.47 g/mol
LogP4.35
Rot. Bonds2

About [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate

[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate (PubChem CID 166888729) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate.

Molecular Properties

Compound Name[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
PubChem CID166888729
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
SMILESCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(N)=O)C12
InChIInChI=1S/C21H29NO3/c1-3-12-10-13-11-14(23)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(22)24/h4-5,11-12,16-19,23H,3,6-10H2,1-2H3,(H2,22,24)/t12?,16?,17?,18-,19?,21-/m0/s1
InChIKeyRALODXPMGCHBTM-YNESOWFDSA-N
XLogP4.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-methylcarbamate
CID 166888188
butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
CID 168849670
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 168849627
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20701580
[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58019162
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18396193
[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
[(7S,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 168849614
[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate
CID 168849588
[(7R,13S,17S)-3-hydroxy-13-methyl-7-nonyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate;4,4,5,5,5-pentafluoropentane-1-thiol
CID 143178611

Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?
The IUPAC name of [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate (CID 166888729) is [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate.
What is the SMILES notation for [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?
The canonical SMILES for [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate is CCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(N)=O)C12.
What is the InChIKey of [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?
The InChIKey is RALODXPMGCHBTM-YNESOWFDSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-12-10-13-11-14(23)4-5-15(13)16-8-9-21(2)17(19(12)16)6-7-18(21)25-20(22)24/h4-5,11-12,16-19,23H,3,6-10H2,1-2H3,(H2,22,24)/t12?,16?,17?,18-,19?,21-/m0/s1.
What are the key properties of [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate?
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate has a molecular weight of 343.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate is sourced from PubChem (CID 166888729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).