(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

C34H58N2O2 — CID 155446165

IUPAC(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
SMILESCN(C)CCNC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H58N2O2/c1-29(2)16-18-34(28(38)35-20-21-36(8)9)19-17-32(6)23(24(34)22-29)10-11-26-31(5)14-13-27(37)30(3,4)25(31)12-15-33(26,32)7/h25-27,37H,10-22H2,1-9H3,(H,35,38)/t25-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyIAXFIUQLUGBSAO-MVZDXJNUSA-N
MW526.85 g/mol
LogP6.97
Rot. Bonds4

About (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

(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 (PubChem CID 155446165) has the molecular formula C34H58N2O2 and a molecular weight of 526.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155446165
Molecular FormulaC34H58N2O2
Molecular Weight526.85 g/mol
Exact Mass526.45
IUPAC Name(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
SMILESCN(C)CCNC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H58N2O2/c1-29(2)16-18-34(28(38)35-20-21-36(8)9)19-17-32(6)23(24(34)22-29)10-11-26-31(5)14-13-27(37)30(3,4)25(31)12-15-33(26,32)7/h25-27,37H,10-22H2,1-9H3,(H,35,38)/t25-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyIAXFIUQLUGBSAO-MVZDXJNUSA-N
XLogP6.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
[(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
(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
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
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
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
10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one
CID 163007629
[(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
[(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
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[2-(dimethylamino)ethylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 98551780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCNC(=O)[C@]12CCC(C)(C)CC1=C1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (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?
The InChIKey is IAXFIUQLUGBSAO-MVZDXJNUSA-N. The full InChI is InChI=1S/C34H58N2O2/c1-29(2)16-18-34(28(38)35-20-21-36(8)9)19-17-32(6)23(24(34)22-29)10-11-26-31(5)14-13-27(37)30(3,4)25(31)12-15-33(26,32)7/h25-27,37H,10-22H2,1-9H3,(H,35,38)/t25-,26+,27-,31-,32+,33+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.85 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155446165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).