3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium

C38H65N2O2+ — CID 155446221

IUPAC3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium
SMILESCC1(C)CC[C@]2(C(=O)NCCC[N+](C)(C)C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](C4CO4)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C38H64N2O2/c1-33(2)18-20-38(32(41)39-22-11-23-40(8,9)10)21-19-36(6)26(28(38)24-33)12-13-31-35(5)16-14-27(29-25-42-29)34(3,4)30(35)15-17-37(31,36)7/h27,29-31H,11-25H2,1-10H3/p+1/t27-,29?,30+,31-,35+,36-,37-,38+/m1/s1
InChIKeyLRMZLDZQNCGPHS-VUBVQZJVSA-O
MW581.95 g/mol
LogP8.16
Rot. Bonds6

About 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium

3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium (PubChem CID 155446221) has the molecular formula C38H65N2O2+ and a molecular weight of 581.95 g/mol. Its IUPAC name is 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium
PubChem CID155446221
Molecular FormulaC38H65N2O2+
Molecular Weight581.95 g/mol
Exact Mass581.50
IUPAC Name3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium
SMILESCC1(C)CC[C@]2(C(=O)NCCC[N+](C)(C)C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](C4CO4)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C38H64N2O2/c1-33(2)18-20-38(32(41)39-22-11-23-40(8,9)10)21-19-36(6)26(28(38)24-33)12-13-31-35(5)16-14-27(29-25-42-29)34(3,4)30(35)15-17-37(31,36)7/h27,29-31H,11-25H2,1-10H3/p+1/t27-,29?,30+,31-,35+,36-,37-,38+/m1/s1
InChIKeyLRMZLDZQNCGPHS-VUBVQZJVSA-O
XLogP8.16
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.95
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,12aR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxamide
CID 155446165
2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446651
5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 145092639
(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 145092643
(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
CID 124540685
[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
CID 10724071
[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-4a-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 155446660
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 73196815
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123646270
2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-[3-(dimethylamino)propoxycarbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446162
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 14079468
methyl 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoate
CID 162971073

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium (CID 155446221) is 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium is CC1(C)CC[C@]2(C(=O)NCCC[N+](C)(C)C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](C4CO4)C(C)(C)[C@@H]2CC[C@]13C.
What is the InChIKey of 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium?
The InChIKey is LRMZLDZQNCGPHS-VUBVQZJVSA-O. The full InChI is InChI=1S/C38H64N2O2/c1-33(2)18-20-38(32(41)39-22-11-23-40(8,9)10)21-19-36(6)26(28(38)24-33)12-13-31-35(5)16-14-27(29-25-42-29)34(3,4)30(35)15-17-37(31,36)7/h27,29-31H,11-25H2,1-10H3/p+1/t27-,29?,30+,31-,35+,36-,37-,38+/m1/s1.
What are the key properties of 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium?
3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium has a molecular weight of 581.95 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 155446221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).