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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide

C31H49NO4S — CID 6724926

IUPACN-[[(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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@H](CN(C[C@]3(O)CC[C@H]4C5=CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)S(C)(=O)=O)[C@@H]1C2
InChIInChI=1S/C31H49NO4S/c1-28(2)21-7-6-20(27(28)17-21)18-32(37(5,35)36)19-31(34)15-12-26-24-9-8-22-16-23(33)10-13-29(22,3)25(24)11-14-30(26,31)4/h8-9,20-21,23,25-27,33-34H,6-7,10-19H2,1-5H3/t20-,21-,23-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyKSRDJVQLUJDLTF-BYNUWMSMSA-N
MW531.80 g/mol
LogP5.30
Rot. Bonds5

About 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide

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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide (PubChem CID 6724926) has the molecular formula C31H49NO4S and a molecular weight of 531.80 g/mol. Its IUPAC name is 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide
PubChem CID6724926
Molecular FormulaC31H49NO4S
Molecular Weight531.80 g/mol
Exact Mass531.34
IUPAC NameN-[[(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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@H](CN(C[C@]3(O)CC[C@H]4C5=CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)S(C)(=O)=O)[C@@H]1C2
InChIInChI=1S/C31H49NO4S/c1-28(2)21-7-6-20(27(28)17-21)18-32(37(5,35)36)19-31(34)15-12-26-24-9-8-22-16-23(33)10-13-29(22,3)25(24)11-14-30(26,31)4/h8-9,20-21,23,25-27,33-34H,6-7,10-19H2,1-5H3/t20-,21-,23-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyKSRDJVQLUJDLTF-BYNUWMSMSA-N
XLogP5.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide with MolForge

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Related Compounds

1-[[(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]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea
CID 6724923
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-propylthiophene-2-sulfonamide
CID 6724888
N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 4999480
N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
CID 4109313
17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3663721
[(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
ethyl 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-(naphthalen-1-ylmethyl)carbamate
CID 6724995
1-[[(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]-1-(3-methoxypropyl)-3-propan-2-ylurea
CID 6724897
naphthalen-2-yl 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 6724892
1-[[(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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 6724989
(3S,10R,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25208164
(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6724993

Frequently Asked Questions

What is the IUPAC name of 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide?
The IUPAC name of 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide (CID 6724926) is 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide.
What is the SMILES notation for 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide?
The canonical SMILES for 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide is CC1(C)[C@H]2CC[C@@H](CN(C[C@]3(O)CC[C@H]4C5=CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)S(C)(=O)=O)[C@@H]1C2.
What is the InChIKey of 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide?
The InChIKey is KSRDJVQLUJDLTF-BYNUWMSMSA-N. The full InChI is InChI=1S/C31H49NO4S/c1-28(2)21-7-6-20(27(28)17-21)18-32(37(5,35)36)19-31(34)15-12-26-24-9-8-22-16-23(33)10-13-29(22,3)25(24)11-14-30(26,31)4/h8-9,20-21,23,25-27,33-34H,6-7,10-19H2,1-5H3/t20-,21-,23-,25-,26-,27-,29-,30-,31+/m0/s1.
What are the key properties of 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide?
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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide has a molecular weight of 531.80 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide is sourced from PubChem (CID 6724926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).