methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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

C32H52O4 — CID 14059564

IUPACmethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2OC
InChIInChI=1S/C32H52O4/c1-27(2)16-17-32(26(34)36-9)21(18-27)20-10-11-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,6)31(20,7)19-25(32)35-8/h10,21-25,33H,11-19H2,1-9H3/t21-,22-,23+,24-,25+,29-,30+,31+,32+/m0/s1
InChIKeyIHRHTDQKYPZUPA-ZQKOLQPVSA-N
MW500.76 g/mol
LogP6.95
Rot. Bonds2

About methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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

methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 (PubChem CID 14059564) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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.

Molecular Properties

Compound Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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
PubChem CID14059564
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Namemethyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2OC
InChIInChI=1S/C32H52O4/c1-27(2)16-17-32(26(34)36-9)21(18-27)20-10-11-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,6)31(20,7)19-25(32)35-8/h10,21-25,33H,11-19H2,1-9H3/t21-,22-,23+,24-,25+,29-,30+,31+,32+/m0/s1
InChIKeyIHRHTDQKYPZUPA-ZQKOLQPVSA-N
XLogP6.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 with MolForge

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Related Compounds

5,10-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-carboxylic acid
CID 3939968
(4aR,6aS,6bR,12aR)-5,10-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-carboxylic acid
CID 146159051
(4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-5,10-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-carboxylic acid
CID 6453034
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
[(2R,3R,5R)-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-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 118410240
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,5R,6aR,6aS,6bS,8aS,10S,12aS,14bR)-5,10-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 171669717
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
CID 162954195
(3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 6451342
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 162698743
methyl (2S,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 20975221
methyl (2S,4aR,6bR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 5319499

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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?
The IUPAC name of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 14059564) is methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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.
What is the SMILES notation for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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?
The canonical SMILES for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2OC.
What is the InChIKey of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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?
The InChIKey is IHRHTDQKYPZUPA-ZQKOLQPVSA-N. The full InChI is InChI=1S/C32H52O4/c1-27(2)16-17-32(26(34)36-9)21(18-27)20-10-11-23-29(5)14-13-24(33)28(3,4)22(29)12-15-30(23,6)31(20,7)19-25(32)35-8/h10,21-25,33H,11-19H2,1-9H3/t21-,22-,23+,24-,25+,29-,30+,31+,32+/m0/s1.
What are the key properties of methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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?
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 has a molecular weight of 500.76 g/mol, XLogP of 6.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-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 is sourced from PubChem (CID 14059564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).