methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate

C33H52O5 — CID 14287171

IUPACmethyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H52O5/c1-19-10-15-33(28(36)37-9)17-16-32(8)27(26(33)20(19)2)22(35)18-24-30(6)13-12-25(38-21(3)34)29(4,5)23(30)11-14-31(24,32)7/h19-20,23-27H,10-18H2,1-9H3/t19-,20+,23+,24-,25+,26+,27-,30+,31-,32-,33+/m1/s1
InChIKeyZCHBFXKPHCMVOW-HUFZUZCDSA-N
MW528.77 g/mol
LogP7.01
Rot. Bonds2

About methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate (PubChem CID 14287171) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
PubChem CID14287171
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Namemethyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H52O5/c1-19-10-15-33(28(36)37-9)17-16-32(8)27(26(33)20(19)2)22(35)18-24-30(6)13-12-25(38-21(3)34)29(4,5)23(30)11-14-31(24,32)7/h19-20,23-27H,10-18H2,1-9H3/t19-,20+,23+,24-,25+,26+,27-,30+,31-,32-,33+/m1/s1
InChIKeyZCHBFXKPHCMVOW-HUFZUZCDSA-N
XLogP7.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate with MolForge

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Related Compounds

[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
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
dimethyl 10-acetyloxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate
CID 605534
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
CID 163061896
methyl (1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904793
(13-acetyloxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate
CID 538876
[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102008673
methyl (1S,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bS)-10-acetyloxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162864862
methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-1-(3-fluoroprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 11203368
(1S,2R,4aS,6aR,6aS,6bR,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-carboxylic acid
CID 15917992

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate?
The IUPAC name of methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate (CID 14287171) is methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate?
The InChIKey is ZCHBFXKPHCMVOW-HUFZUZCDSA-N. The full InChI is InChI=1S/C33H52O5/c1-19-10-15-33(28(36)37-9)17-16-32(8)27(26(33)20(19)2)22(35)18-24-30(6)13-12-25(38-21(3)34)29(4,5)23(30)11-14-31(24,32)7/h19-20,23-27H,10-18H2,1-9H3/t19-,20+,23+,24-,25+,26+,27-,30+,31-,32-,33+/m1/s1.
What are the key properties of methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate?
methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate has a molecular weight of 528.77 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate is sourced from PubChem (CID 14287171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).