[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate

C30H46N2O5 — CID 67695783

IUPAC[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
SMILESCC(C)(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C
InChIInChI=1S/C30H46N2O5/c1-27(2,3)31-25(34)32(28(4,5)6)24(33)23-12-11-21-20-10-9-18-17-19(37-26(35)36)13-15-29(18,7)22(20)14-16-30(21,23)8/h9,17,20-23H,10-16H2,1-8H3,(H,31,34)(H,35,36)/t20-,21-,22-,23+,29-,30-/m0/s1
InChIKeyVPWIBSGWPCPFTO-RHAVWAHXSA-N
MW514.71 g/mol
LogP6.89
Rot. Bonds2

About [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate

[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate (PubChem CID 67695783) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
PubChem CID67695783
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
SMILESCC(C)(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C
InChIInChI=1S/C30H46N2O5/c1-27(2,3)31-25(34)32(28(4,5)6)24(33)23-12-11-21-20-10-9-18-17-19(37-26(35)36)13-15-29(18,7)22(20)14-16-30(21,23)8/h9,17,20-23H,10-16H2,1-8H3,(H,31,34)(H,35,36)/t20-,21-,22-,23+,29-,30-/m0/s1
InChIKeyVPWIBSGWPCPFTO-RHAVWAHXSA-N
XLogP6.89
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-N-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67794497
methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67841729
[2-[(8S,9S,10R,13S,14S,17S)-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 22216997
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 123907506
methyl (8S,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 15036063
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate (CID 67695783) is [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate is CC(C)(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(OC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The InChIKey is VPWIBSGWPCPFTO-RHAVWAHXSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-27(2,3)31-25(34)32(28(4,5)6)24(33)23-12-11-21-20-10-9-18-17-19(37-26(35)36)13-15-29(18,7)22(20)14-16-30(21,23)8/h9,17,20-23H,10-16H2,1-8H3,(H,31,34)(H,35,36)/t20-,21-,22-,23+,29-,30-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate has a molecular weight of 514.71 g/mol, XLogP of 6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate is sourced from PubChem (CID 67695783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).