dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate

C34H46O5 — CID 134839619

IUPACdimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)[C@]1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H]2OCc1ccccc1
InChIInChI=1S/C34H46O5/c1-31(2)17-11-18-32(3)24(31)16-19-33(4)25-15-14-23(29(35)37-6)28(30(36)38-7)34(25,5)27(20-26(32)33)39-21-22-12-9-8-10-13-22/h8-10,12-13,15,24,26-27H,11,14,16-21H2,1-7H3/t24?,26-,27-,32+,33+,34+/m1/s1
InChIKeyMCGULYNVPFRNJE-NGCVHEJISA-N
MW534.74 g/mol
LogP7.20
Rot. Bonds5

About dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate

dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate (PubChem CID 134839619) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate
PubChem CID134839619
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Namedimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)[C@]1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H]2OCc1ccccc1
InChIInChI=1S/C34H46O5/c1-31(2)17-11-18-32(3)24(31)16-19-33(4)25-15-14-23(29(35)37-6)28(30(36)38-7)34(25,5)27(20-26(32)33)39-21-22-12-9-8-10-13-22/h8-10,12-13,15,24,26-27H,11,14,16-21H2,1-7H3/t24?,26-,27-,32+,33+,34+/m1/s1
InChIKeyMCGULYNVPFRNJE-NGCVHEJISA-N
XLogP7.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate?
The IUPAC name of dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate (CID 134839619) is dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)[C@]1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C[C@H]2OCc1ccccc1.
What is the InChIKey of dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate?
The InChIKey is MCGULYNVPFRNJE-NGCVHEJISA-N. The full InChI is InChI=1S/C34H46O5/c1-31(2)17-11-18-32(3)24(31)16-19-33(4)25-15-14-23(29(35)37-6)28(30(36)38-7)34(25,5)27(20-26(32)33)39-21-22-12-9-8-10-13-22/h8-10,12-13,15,24,26-27H,11,14,16-21H2,1-7H3/t24?,26-,27-,32+,33+,34+/m1/s1.
What are the key properties of dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate?
dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate has a molecular weight of 534.74 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate is sourced from PubChem (CID 134839619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).