tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate

C24H33NO2 — CID 130416598

IUPACtert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate
SMILESCC1=CC[C@H]2[C@@H]3CCc4cc(NC(=O)OC(C)(C)C)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C24H33NO2/c1-15-6-11-21-20-9-7-16-14-17(25-22(26)27-23(2,3)4)8-10-18(16)19(20)12-13-24(15,21)5/h6,8,10,14,19-21H,7,9,11-13H2,1-5H3,(H,25,26)/t19-,20-,21+,24-/m1/s1
InChIKeyOXEXQXIUNUUJIJ-IUBSTNSRSA-N
MW367.53 g/mol
LogP6.45
Rot. Bonds1

About tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate

tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate (PubChem CID 130416598) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate
PubChem CID130416598
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Nametert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate
SMILESCC1=CC[C@H]2[C@@H]3CCc4cc(NC(=O)OC(C)(C)C)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C24H33NO2/c1-15-6-11-21-20-9-7-16-14-17(25-22(26)27-23(2,3)4)8-10-18(16)19(20)12-13-24(15,21)5/h6,8,10,14,19-21H,7,9,11-13H2,1-5H3,(H,25,26)/t19-,20-,21+,24-/m1/s1
InChIKeyOXEXQXIUNUUJIJ-IUBSTNSRSA-N
XLogP6.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate with MolForge

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Related Compounds

(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
tert-butyl N-[1-[(2-methylpropan-2-yl)oxyamino]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103867686
[(13S)-17-[methoxy(methyl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
CID 87881529
tert-butyl N-[1-(oxetan-3-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103744815
tert-butyl N-[1-(3-methylbut-2-enylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103522702
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
tert-butyl N-[1-[2-(dimethylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 113250513
N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide
CID 118951222
2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium
CID 22870134
tert-butyl N-[1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103731005
tert-butyl N-[1-(pentan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103730984
tert-butyl N-[1-(4-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103911992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate (CID 130416598) is tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate is CC1=CC[C@H]2[C@@H]3CCc4cc(NC(=O)OC(C)(C)C)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate?
The InChIKey is OXEXQXIUNUUJIJ-IUBSTNSRSA-N. The full InChI is InChI=1S/C24H33NO2/c1-15-6-11-21-20-9-7-16-14-17(25-22(26)27-23(2,3)4)8-10-18(16)19(20)12-13-24(15,21)5/h6,8,10,14,19-21H,7,9,11-13H2,1-5H3,(H,25,26)/t19-,20-,21+,24-/m1/s1.
What are the key properties of tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate?
tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate has a molecular weight of 367.53 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8S,9S,13S,14S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]carbamate is sourced from PubChem (CID 130416598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).