2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid

C26H36O4 — CID 52916381

IUPAC2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]1(CC(=O)O)CCCC[C@H]12
InChIInChI=1S/C26H36O4/c1-24-13-8-14-25(2,23(29)30-18-19-9-4-3-5-10-19)20(24)12-16-26(17-22(27)28)15-7-6-11-21(24)26/h3-5,9-10,20-21H,6-8,11-18H2,1-2H3,(H,27,28)/t20-,21-,24+,25+,26+/m0/s1
InChIKeySGBKJLFEEUNAKD-BMWDSNFISA-N
MW412.57 g/mol
LogP5.99
Rot. Bonds5

About 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid

2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid (PubChem CID 52916381) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
PubChem CID52916381
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]1(CC(=O)O)CCCC[C@H]12
InChIInChI=1S/C26H36O4/c1-24-13-8-14-25(2,23(29)30-18-19-9-4-3-5-10-19)20(24)12-16-26(17-22(27)28)15-7-6-11-21(24)26/h3-5,9-10,20-21H,6-8,11-18H2,1-2H3,(H,27,28)/t20-,21-,24+,25+,26+/m0/s1
InChIKeySGBKJLFEEUNAKD-BMWDSNFISA-N
XLogP5.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The IUPAC name of 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid (CID 52916381) is 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The canonical SMILES for 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid is C[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]1(CC(=O)O)CCCC[C@H]12.
What is the InChIKey of 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
The InChIKey is SGBKJLFEEUNAKD-BMWDSNFISA-N. The full InChI is InChI=1S/C26H36O4/c1-24-13-8-14-25(2,23(29)30-18-19-9-4-3-5-10-19)20(24)12-16-26(17-22(27)28)15-7-6-11-21(24)26/h3-5,9-10,20-21H,6-8,11-18H2,1-2H3,(H,27,28)/t20-,21-,24+,25+,26+/m0/s1.
What are the key properties of 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid?
2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid has a molecular weight of 412.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,4bR,8aR,10aS)-1,4a-dimethyl-1-phenylmethoxycarbonyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid is sourced from PubChem (CID 52916381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).