tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate

C29H50N2O4 — CID 70507235

IUPACtert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate
SMILESCCC(=O)N(NC(=O)OC(C)(C)C)[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)O)C3CC[C@H]2C1
InChIInChI=1S/C29H50N2O4/c1-8-25(33)31(30-26(34)35-27(3,4)5)20-13-15-28(6)19(17-20)9-10-21-23-12-11-22(18(2)32)29(23,7)16-14-24(21)28/h18-24,32H,8-17H2,1-7H3,(H,30,34)/t18-,19-,20+,21?,22+,23?,24?,28-,29+/m0/s1
InChIKeyIZAVWYZCYGCUHI-DMTNJURJSA-N
MW490.73 g/mol
LogP6.07
Rot. Bonds3

About tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate

tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate (PubChem CID 70507235) has the molecular formula C29H50N2O4 and a molecular weight of 490.73 g/mol. Its IUPAC name is tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate
PubChem CID70507235
Molecular FormulaC29H50N2O4
Molecular Weight490.73 g/mol
Exact Mass490.38
IUPAC Nametert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate
SMILESCCC(=O)N(NC(=O)OC(C)(C)C)[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)O)C3CC[C@H]2C1
InChIInChI=1S/C29H50N2O4/c1-8-25(33)31(30-26(34)35-27(3,4)5)20-13-15-28(6)19(17-20)9-10-21-23-12-11-22(18(2)32)29(23,7)16-14-24(21)28/h18-24,32H,8-17H2,1-7H3,(H,30,34)/t18-,19-,20+,21?,22+,23?,24?,28-,29+/m0/s1
InChIKeyIZAVWYZCYGCUHI-DMTNJURJSA-N
XLogP6.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate with MolForge

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Related Compounds

(1S)-1-[(3S,5S,10S,13S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 58592184
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
CID 126641272
2-amino-N-[(8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 70506245
(1R)-1-[(10S,13S,17S)-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol;methane
CID 158276027
tert-butyl (4R)-4-[(9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126641144
(2S)-2-amino-N-[(8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide;hydrochloride
CID 70507343

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate?
The IUPAC name of tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate (CID 70507235) is tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate is CCC(=O)N(NC(=O)OC(C)(C)C)[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)O)C3CC[C@H]2C1.
What is the InChIKey of tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate?
The InChIKey is IZAVWYZCYGCUHI-DMTNJURJSA-N. The full InChI is InChI=1S/C29H50N2O4/c1-8-25(33)31(30-26(34)35-27(3,4)5)20-13-15-28(6)19(17-20)9-10-21-23-12-11-22(18(2)32)29(23,7)16-14-24(21)28/h18-24,32H,8-17H2,1-7H3,(H,30,34)/t18-,19-,20+,21?,22+,23?,24?,28-,29+/m0/s1.
What are the key properties of tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate?
tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate has a molecular weight of 490.73 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,5S,10S,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-propanoylamino]carbamate is sourced from PubChem (CID 70507235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).