[(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

C25H37NO3 — CID 168849614

IUPAC[(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
SMILESCCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-4-5-6-13-26-24(28)29-22-10-9-21-23-16(2)14-17-15-18(27)7-8-19(17)20(23)11-12-25(21,22)3/h7-8,15-16,20-23,27H,4-6,9-14H2,1-3H3,(H,26,28)/t16?,20?,21?,22-,23?,25-/m0/s1
InChIKeyGZVPHQJZYDYFSM-ITMIPURLSA-N
MW399.58 g/mol
LogP5.78
Rot. Bonds5

About [(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

[(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 (PubChem CID 168849614) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID168849614
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(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
SMILESCCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-4-5-6-13-26-24(28)29-22-10-9-21-23-16(2)14-17-15-18(27)7-8-19(17)20(23)11-12-25(21,22)3/h7-8,15-16,20-23,27H,4-6,9-14H2,1-3H3,(H,26,28)/t16?,20?,21?,22-,23?,25-/m0/s1
InChIKeyGZVPHQJZYDYFSM-ITMIPURLSA-N
XLogP5.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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)-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-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
[(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
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
[(7R,8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21135696
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is GZVPHQJZYDYFSM-ITMIPURLSA-N. The full InChI is InChI=1S/C25H37NO3/c1-4-5-6-13-26-24(28)29-22-10-9-21-23-16(2)14-17-15-18(27)7-8-19(17)20(23)11-12-25(21,22)3/h7-8,15-16,20-23,27H,4-6,9-14H2,1-3H3,(H,26,28)/t16?,20?,21?,22-,23?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 399.58 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 168849614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).