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

C33H50O5 — CID 129460552

IUPACmethyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C33H50O5/c1-20(34)38-25-11-12-30(6)23(29(25,4)5)10-13-31(7)24(30)18-22(35)26-21-19-28(2,3)14-16-33(21,27(36)37-9)17-15-32(26,31)8/h18,21,23,25-26H,10-17,19H2,1-9H3/t21-,23+,25-,26-,30+,31+,32-,33-/m0/s1
InChIKeyMHESADREAJTXQD-MMNMSCAASA-N
MW526.76 g/mol
LogP7.07
Rot. Bonds2

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

methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 129460552) has the molecular formula C33H50O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID129460552
Molecular FormulaC33H50O5
Molecular Weight526.76 g/mol
Exact Mass526.37
IUPAC Namemethyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@@]1(C)CC2
InChIInChI=1S/C33H50O5/c1-20(34)38-25-11-12-30(6)23(29(25,4)5)10-13-31(7)24(30)18-22(35)26-21-19-28(2,3)14-16-33(21,27(36)37-9)17-15-32(26,31)8/h18,21,23,25-26H,10-17,19H2,1-9H3/t21-,23+,25-,26-,30+,31+,32-,33-/m0/s1
InChIKeyMHESADREAJTXQD-MMNMSCAASA-N
XLogP7.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809
methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 70921155
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
methyl (4aS,6aR,6bS,12aR,14aR,14bS)-11-fluoro-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203404
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 171835060
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 88988548
dimethyl (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-2,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydro-1H-picene-2,8a-dicarboxylate
CID 70808184
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 129460552) is methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[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 (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is MHESADREAJTXQD-MMNMSCAASA-N. The full InChI is InChI=1S/C33H50O5/c1-20(34)38-25-11-12-30(6)23(29(25,4)5)10-13-31(7)24(30)18-22(35)26-21-19-28(2,3)14-16-33(21,27(36)37-9)17-15-32(26,31)8/h18,21,23,25-26H,10-17,19H2,1-9H3/t21-,23+,25-,26-,30+,31+,32-,33-/m0/s1.
What are the key properties of methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 526.76 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 129460552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).