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

C39H62N2O4 — CID 70211431

IUPACtert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(NC(=O)OC(C)(C)C)cc5O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H62N2O4/c1-24(2)11-9-12-25(3)30-19-20-31-28-17-15-26-13-10-14-34(39(26,8)32(28)21-22-38(30,31)7)41-35(43)29-18-16-27(23-33(29)42)40-36(44)45-37(4,5)6/h16,18,23-26,28,30-32,34,42H,9-15,17,19-22H2,1-8H3,(H,40,44)(H,41,43)/t25-,26?,28+,30-,31+,32+,34?,38-,39+/m1/s1
InChIKeyAQGHOUYGEVTEMA-KZTUNYGZSA-N
MW622.94 g/mol
LogP9.96
Rot. Bonds8

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

tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate (PubChem CID 70211431) has the molecular formula C39H62N2O4 and a molecular weight of 622.94 g/mol. Its IUPAC name is tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate
PubChem CID70211431
Molecular FormulaC39H62N2O4
Molecular Weight622.94 g/mol
Exact Mass622.47
IUPAC Nametert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(NC(=O)OC(C)(C)C)cc5O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H62N2O4/c1-24(2)11-9-12-25(3)30-19-20-31-28-17-15-26-13-10-14-34(39(26,8)32(28)21-22-38(30,31)7)41-35(43)29-18-16-27(23-33(29)42)40-36(44)45-37(4,5)6/h16,18,23-26,28,30-32,34,42H,9-15,17,19-22H2,1-8H3,(H,40,44)(H,41,43)/t25-,26?,28+,30-,31+,32+,34?,38-,39+/m1/s1
InChIKeyAQGHOUYGEVTEMA-KZTUNYGZSA-N
XLogP9.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-amino-N-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]benzamide
CID 70210533
4-(aminomethyl)-N-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]benzamide
CID 70251496
4-amino-N-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-hydroxybenzamide;hydrochloride
CID 70251540
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate
CID 56978392
(8S,9S,10S,13R,14S,17R)-1-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 56985526
(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1-carboxylic acid
CID 141013147
(5R,8R,9S,10S,13R,14S,17S)-1-[[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 141037527
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] prop-2-enoate
CID 141143266
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-octadecyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
CID 57097447
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
CID 123158374
(8S,9S,10S,13R,14S,17R)-1-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69167109
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
CID 141054307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate (CID 70211431) is tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(NC(=O)c5ccc(NC(=O)OC(C)(C)C)cc5O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate?
The InChIKey is AQGHOUYGEVTEMA-KZTUNYGZSA-N. The full InChI is InChI=1S/C39H62N2O4/c1-24(2)11-9-12-25(3)30-19-20-31-28-17-15-26-13-10-14-34(39(26,8)32(28)21-22-38(30,31)7)41-35(43)29-18-16-27(23-33(29)42)40-36(44)45-37(4,5)6/h16,18,23-26,28,30-32,34,42H,9-15,17,19-22H2,1-8H3,(H,40,44)(H,41,43)/t25-,26?,28+,30-,31+,32+,34?,38-,39+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate?
tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate has a molecular weight of 622.94 g/mol, XLogP of 9.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]carbamoyl]-3-hydroxyphenyl]carbamate is sourced from PubChem (CID 70211431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).