methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C33H52O5 — CID 11443935

IUPACmethyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(COC(C)=O)CC[C@@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H52O5/c1-21(34)38-20-33-14-12-26(35)29(4,5)24(33)11-13-31(7)25(33)10-9-22-23-19-28(2,3)15-17-32(23,27(36)37-8)18-16-30(22,31)6/h9,23-26,35H,10-20H2,1-8H3/t23-,24?,25-,26+,30+,31+,32-,33+/m0/s1
InChIKeyIANJDXAKJYEGCN-RHGYBMPPSA-N
MW528.77 g/mol
LogP6.87
Rot. Bonds3

About methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 11443935) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID11443935
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Namemethyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(COC(C)=O)CC[C@@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H52O5/c1-21(34)38-20-33-14-12-26(35)29(4,5)24(33)11-13-31(7)25(33)10-9-22-23-19-28(2,3)15-17-32(23,27(36)37-8)18-16-30(22,31)6/h9,23-26,35H,10-20H2,1-8H3/t23-,24?,25-,26+,30+,31+,32-,33+/m0/s1
InChIKeyIANJDXAKJYEGCN-RHGYBMPPSA-N
XLogP6.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aS,6bR,10S,12aR)-10-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 71078945
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-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 57397350
methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162945603
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-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 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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 162953517
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-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 24739979
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-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 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-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 11124097
methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 162418177
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 11443935) is methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(COC(C)=O)CC[C@@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is IANJDXAKJYEGCN-RHGYBMPPSA-N. The full InChI is InChI=1S/C33H52O5/c1-21(34)38-20-33-14-12-26(35)29(4,5)24(33)11-13-31(7)25(33)10-9-22-23-19-28(2,3)15-17-32(23,27(36)37-8)18-16-30(22,31)6/h9,23-26,35H,10-20H2,1-8H3/t23-,24?,25-,26+,30+,31+,32-,33+/m0/s1.
What are the key properties of methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 528.77 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 11443935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).