(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid

C41H56O7 — CID 175952393

IUPAC(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
SMILESCOC(=O)C[C@@]1(C(=O)O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C41H56O7/c1-35(2)30-14-15-40(7)32(38(30,5)19-21-41(35,33(44)45)24-31(43)47-8)29(42)22-27-28-23-37(4,17-16-36(28,3)18-20-39(27,40)6)34(46)48-25-26-12-10-9-11-13-26/h9-13,22,28,30,32H,14-21,23-25H2,1-8H3,(H,44,45)/t28-,30+,32+,36+,37-,38-,39+,40+,41+/m0/s1
InChIKeyMYMYRTVNIVSTQQ-COCCYZQTSA-N
MW660.89 g/mol
LogP8.34
Rot. Bonds6

About (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid

(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid (PubChem CID 175952393) has the molecular formula C41H56O7 and a molecular weight of 660.89 g/mol. Its IUPAC name is (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
PubChem CID175952393
Molecular FormulaC41H56O7
Molecular Weight660.89 g/mol
Exact Mass660.40
IUPAC Name(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
SMILESCOC(=O)C[C@@]1(C(=O)O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C41H56O7/c1-35(2)30-14-15-40(7)32(38(30,5)19-21-41(35,33(44)45)24-31(43)47-8)29(42)22-27-28-23-37(4,17-16-36(28,3)18-20-39(27,40)6)34(46)48-25-26-12-10-9-11-13-26/h9-13,22,28,30,32H,14-21,23-25H2,1-8H3,(H,44,45)/t28-,30+,32+,36+,37-,38-,39+,40+,41+/m0/s1
InChIKeyMYMYRTVNIVSTQQ-COCCYZQTSA-N
XLogP8.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid with MolForge

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Related Compounds

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 138502269
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 50939530
benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142548269
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155538970
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
CID 138502187
benzyl (2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 170128522
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155512865
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155522796

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid?
The IUPAC name of (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid (CID 175952393) is (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid?
The canonical SMILES for (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid is COC(=O)C[C@@]1(C(=O)O)CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid?
The InChIKey is MYMYRTVNIVSTQQ-COCCYZQTSA-N. The full InChI is InChI=1S/C41H56O7/c1-35(2)30-14-15-40(7)32(38(30,5)19-21-41(35,33(44)45)24-31(43)47-8)29(42)22-27-28-23-37(4,17-16-36(28,3)18-20-39(27,40)6)34(46)48-25-26-12-10-9-11-13-26/h9-13,22,28,30,32H,14-21,23-25H2,1-8H3,(H,44,45)/t28-,30+,32+,36+,37-,38-,39+,40+,41+/m0/s1.
What are the key properties of (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid?
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid has a molecular weight of 660.89 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid is sourced from PubChem (CID 175952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).