[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate

C39H56N2O5 — CID 134147123

IUPAC[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C39H56N2O5/c1-23-14-17-39(34(44)41-27-11-10-20-40-22-27)19-18-37(8)28(32(39)24(23)2)12-13-31-36(7)21-29(45-25(3)42)33(46-26(4)43)35(5,6)30(36)15-16-38(31,37)9/h10-12,20,22-24,29-33H,13-19,21H2,1-9H3,(H,41,44)/t23-,24+,29+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKeyZONBAFPSQAFZQN-CRLUNGDGSA-N
MW632.89 g/mol
LogP8.15
Rot. Bonds4

About [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate

[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (PubChem CID 134147123) has the molecular formula C39H56N2O5 and a molecular weight of 632.89 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
PubChem CID134147123
Molecular FormulaC39H56N2O5
Molecular Weight632.89 g/mol
Exact Mass632.42
IUPAC Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C39H56N2O5/c1-23-14-17-39(34(44)41-27-11-10-20-40-22-27)19-18-37(8)28(32(39)24(23)2)12-13-31-36(7)21-29(45-25(3)42)33(46-26(4)43)35(5,6)30(36)15-16-38(31,37)9/h10-12,20,22-24,29-33H,13-19,21H2,1-9H3,(H,41,44)/t23-,24+,29+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1
InChIKeyZONBAFPSQAFZQN-CRLUNGDGSA-N
XLogP8.15
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate with MolForge

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Related Compounds

10,11-diacetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 73022349
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]acetate
CID 122230113
[(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
CID 66548193
11-acetyloxy-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 74985517
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 132527538
2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 73351324
[(2S,3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155546238
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 127031718
methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162964468
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 118735040
2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]ethyl acetate
CID 44564499

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate (CID 134147123) is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5cccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
The InChIKey is ZONBAFPSQAFZQN-CRLUNGDGSA-N. The full InChI is InChI=1S/C39H56N2O5/c1-23-14-17-39(34(44)41-27-11-10-20-40-22-27)19-18-37(8)28(32(39)24(23)2)12-13-31-36(7)21-29(45-25(3)42)33(46-26(4)43)35(5,6)30(36)15-16-38(31,37)9/h10-12,20,22-24,29-33H,13-19,21H2,1-9H3,(H,41,44)/t23-,24+,29+,30+,31-,32+,33+,36+,37-,38-,39+/m1/s1.
What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate?
[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate has a molecular weight of 632.89 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-(pyridin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-2-yl] acetate is sourced from PubChem (CID 134147123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).