[(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

C26H39NO3 — CID 168849627

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] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1CCC2C3C(CC)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C26H39NO3/c1-4-6-7-14-27-25(29)30-23-11-10-22-24-17(5-2)15-18-16-19(28)8-9-20(18)21(24)12-13-26(22,23)3/h8-9,16-17,21-24,28H,4-7,10-15H2,1-3H3,(H,27,29)/t17?,21?,22?,23-,24?,26-/m0/s1
InChIKeyOGWXBPGLAVUUBZ-QTXBPGGBSA-N
MW413.60 g/mol
LogP6.17
Rot. Bonds6

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] N-pentylcarbamate

[(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 (PubChem CID 168849627) has the molecular formula C26H39NO3 and a molecular weight of 413.60 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] N-pentylcarbamate.

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] N-pentylcarbamate
PubChem CID168849627
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
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] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1CCC2C3C(CC)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C26H39NO3/c1-4-6-7-14-27-25(29)30-23-11-10-22-24-17(5-2)15-18-16-19(28)8-9-20(18)21(24)12-13-26(22,23)3/h8-9,16-17,21-24,28H,4-7,10-15H2,1-3H3,(H,27,29)/t17?,21?,22?,23-,24?,26-/m0/s1
InChIKeyOGWXBPGLAVUUBZ-QTXBPGGBSA-N
XLogP6.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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] N-pentylcarbamate with MolForge

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Related Compounds

[(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
(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] carbamate
CID 166888729
[(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
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
N-[9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]hexanamide
CID 70447182
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,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
[(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,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

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] N-pentylcarbamate?
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] N-pentylcarbamate (CID 168849627) 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] N-pentylcarbamate.
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] N-pentylcarbamate?
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] N-pentylcarbamate is CCCCCNC(=O)O[C@H]1CCC2C3C(CC)Cc4cc(O)ccc4C3CC[C@@]21C.
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] N-pentylcarbamate?
The InChIKey is OGWXBPGLAVUUBZ-QTXBPGGBSA-N. The full InChI is InChI=1S/C26H39NO3/c1-4-6-7-14-27-25(29)30-23-11-10-22-24-17(5-2)15-18-16-19(28)8-9-20(18)21(24)12-13-26(22,23)3/h8-9,16-17,21-24,28H,4-7,10-15H2,1-3H3,(H,27,29)/t17?,21?,22?,23-,24?,26-/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] N-pentylcarbamate?
[(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 has a molecular weight of 413.60 g/mol, XLogP of 6.17, 6 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] N-pentylcarbamate is sourced from PubChem (CID 168849627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).