[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate

C34H55NO4 — CID 6724893

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C34H55NO4/c1-7-18-35(31(37)39-30-19-23(4)8-10-26(30)22(2)3)21-34(38)17-14-29-27-11-9-24-20-25(36)12-15-32(24,5)28(27)13-16-33(29,34)6/h9,11,22-23,25-26,28-30,36,38H,7-8,10,12-21H2,1-6H3/t23-,25-,26+,28-,29-,30-,32-,33-,34+/m0/s1
InChIKeyNGTYPXLHYLYZLK-BQFWITKQSA-N
MW541.82 g/mol
LogP7.27
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate (PubChem CID 6724893) has the molecular formula C34H55NO4 and a molecular weight of 541.82 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
PubChem CID6724893
Molecular FormulaC34H55NO4
Molecular Weight541.82 g/mol
Exact Mass541.41
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C34H55NO4/c1-7-18-35(31(37)39-30-19-23(4)8-10-26(30)22(2)3)21-34(38)17-14-29-27-11-9-24-20-25(36)12-15-32(24,5)28(27)13-16-33(29,34)6/h9,11,22-23,25-26,28-30,36,38H,7-8,10,12-21H2,1-6H3/t23-,25-,26+,28-,29-,30-,32-,33-,34+/m0/s1
InChIKeyNGTYPXLHYLYZLK-BQFWITKQSA-N
XLogP7.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate (CID 6724893) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate is CCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
The InChIKey is NGTYPXLHYLYZLK-BQFWITKQSA-N. The full InChI is InChI=1S/C34H55NO4/c1-7-18-35(31(37)39-30-19-23(4)8-10-26(30)22(2)3)21-34(38)17-14-29-27-11-9-24-20-25(36)12-15-32(24,5)28(27)13-16-33(29,34)6/h9,11,22-23,25-26,28-30,36,38H,7-8,10,12-21H2,1-6H3/t23-,25-,26+,28-,29-,30-,32-,33-,34+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate has a molecular weight of 541.82 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 6724893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).