(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C44H60O4 — CID 86574125

IUPAC(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](OCc5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2OCc1ccccc1
InChIInChI=1S/C44H60O4/c1-39(2)24-25-44(38(45)46)33(26-39)32-18-19-35-41(5)22-21-36(47-28-30-14-10-8-11-15-30)40(3,4)34(41)20-23-42(35,6)43(32,7)27-37(44)48-29-31-16-12-9-13-17-31/h8-18,33-37H,19-29H2,1-7H3,(H,45,46)/t33?,34?,35?,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyDNZVFUHSCAAGPC-FBYIXZGCSA-N
MW652.96 g/mol
LogP10.65
Rot. Bonds7

About (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 86574125) has the molecular formula C44H60O4 and a molecular weight of 652.96 g/mol. Its IUPAC name is (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID86574125
Molecular FormulaC44H60O4
Molecular Weight652.96 g/mol
Exact Mass652.45
IUPAC Name(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](OCc5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2OCc1ccccc1
InChIInChI=1S/C44H60O4/c1-39(2)24-25-44(38(45)46)33(26-39)32-18-19-35-41(5)22-21-36(47-28-30-14-10-8-11-15-30)40(3,4)34(41)20-23-42(35,6)43(32,7)27-37(44)48-29-31-16-12-9-13-17-31/h8-18,33-37H,19-29H2,1-7H3,(H,45,46)/t33?,34?,35?,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyDNZVFUHSCAAGPC-FBYIXZGCSA-N
XLogP10.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 86574125) is (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](OCc5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2OCc1ccccc1.
What is the InChIKey of (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is DNZVFUHSCAAGPC-FBYIXZGCSA-N. The full InChI is InChI=1S/C44H60O4/c1-39(2)24-25-44(38(45)46)33(26-39)32-18-19-35-41(5)22-21-36(47-28-30-14-10-8-11-15-30)40(3,4)34(41)20-23-42(35,6)43(32,7)27-37(44)48-29-31-16-12-9-13-17-31/h8-18,33-37H,19-29H2,1-7H3,(H,45,46)/t33?,34?,35?,36-,37+,41-,42+,43+,44+/m0/s1.
What are the key properties of (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 652.96 g/mol, XLogP of 10.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 86574125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).