(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid

C30H60N2O4S — CID 145165138

IUPAC(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid
SMILESC=O.CCCC1(C)C(CCN)CC[C@H]1C(C)C[C@H](CC)C1C[C@H](O)CCC1(C)C.O=S(O)N1CCCC1
InChIInChI=1S/C25H49NO.C4H9NO2S.CH2O/c1-7-13-25(6)20(12-15-26)9-10-22(25)18(3)16-19(8-2)23-17-21(27)11-14-24(23,4)5;6-8(7)5-3-1-2-4-5;1-2/h18-23,27H,7-17,26H2,1-6H3;1-4H2,(H,6,7);1H2/t18?,19-,20?,21+,22-,23?,25?;;/m0../s1
InChIKeyIRJVYFNKYSTELA-ABTONKIKSA-N
MW544.89 g/mol
LogP6.44
Rot. Bonds10

About (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid

(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid (PubChem CID 145165138) has the molecular formula C30H60N2O4S and a molecular weight of 544.89 g/mol. Its IUPAC name is (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid.

Molecular Properties

Compound Name(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid
PubChem CID145165138
Molecular FormulaC30H60N2O4S
Molecular Weight544.89 g/mol
Exact Mass544.43
IUPAC Name(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid
SMILESC=O.CCCC1(C)C(CCN)CC[C@H]1C(C)C[C@H](CC)C1C[C@H](O)CCC1(C)C.O=S(O)N1CCCC1
InChIInChI=1S/C25H49NO.C4H9NO2S.CH2O/c1-7-13-25(6)20(12-15-26)9-10-22(25)18(3)16-19(8-2)23-17-21(27)11-14-24(23,4)5;6-8(7)5-3-1-2-4-5;1-2/h18-23,27H,7-17,26H2,1-6H3;1-4H2,(H,6,7);1H2/t18?,19-,20?,21+,22-,23?,25?;;/m0../s1
InChIKeyIRJVYFNKYSTELA-ABTONKIKSA-N
XLogP6.44
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(4S)-4-(2,2-dimethylcyclohexyl)hexan-2-yl]-2-methyl-2-propylcyclopentyl]butanamide
CID 145089732
N'-[4-[(2R)-3-[4-(2,2-dimethylcyclohexyl)butan-2-yl]-2-methyl-2-propylcyclopentyl]butyl]butane-1,4-diamine
CID 143964132
2-(1-butan-2-yl-3,3-dimethylpiperidin-4-yl)ethanamine
CID 117024779
[(3R)-3-[(3R,5S,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] azepane-1-carboxylate
CID 122596550
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
4-ethyl-4-propylcyclohexan-1-ol
CID 91476830
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl pyrrolidine-1-carboxylate
CID 146221169
3-[ethyl(2-methylbutyl)amino]-4,4-dimethylcyclohexan-1-ol
CID 165491164
2-butan-2-yl-1-methyl-1-propylcyclobutane
CID 145223890
[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 122596521
[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate
CID 145165088
2-[(3aR,6S,7S)-7-(2-aminoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]ethanol;ethane
CID 145097583

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid?
The IUPAC name of (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid (CID 145165138) is (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid.
What is the SMILES notation for (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid?
The canonical SMILES for (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid is C=O.CCCC1(C)C(CCN)CC[C@H]1C(C)C[C@H](CC)C1C[C@H](O)CCC1(C)C.O=S(O)N1CCCC1.
What is the InChIKey of (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid?
The InChIKey is IRJVYFNKYSTELA-ABTONKIKSA-N. The full InChI is InChI=1S/C25H49NO.C4H9NO2S.CH2O/c1-7-13-25(6)20(12-15-26)9-10-22(25)18(3)16-19(8-2)23-17-21(27)11-14-24(23,4)5;6-8(7)5-3-1-2-4-5;1-2/h18-23,27H,7-17,26H2,1-6H3;1-4H2,(H,6,7);1H2/t18?,19-,20?,21+,22-,23?,25?;;/m0../s1.
What are the key properties of (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid?
(1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid has a molecular weight of 544.89 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(3S)-5-[(1S)-3-(2-aminoethyl)-2-methyl-2-propylcyclopentyl]hexan-3-yl]-4,4-dimethylcyclohexan-1-ol;formaldehyde;pyrrolidine-1-sulfinic acid is sourced from PubChem (CID 145165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).