ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate

C25H36O5 — CID 134951687

IUPACethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C25H36O5/c1-7-29-22(28)20-14(2)12-16-15(21(20)27)13-18-24(5)10-9-19(26)23(3,4)17(24)8-11-25(18,6)30-16/h12,17-19,26-27H,7-11,13H2,1-6H3/t17-,18+,19-,24-,25+/m0/s1
InChIKeyOFRBWOJYVRYKOC-KSDLHCFASA-N
MW416.56 g/mol
LogP4.78
Rot. Bonds2

About ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate

ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate (PubChem CID 134951687) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
PubChem CID134951687
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Nameethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C25H36O5/c1-7-29-22(28)20-14(2)12-16-15(21(20)27)13-18-24(5)10-9-19(26)23(3,4)17(24)8-11-25(18,6)30-16/h12,17-19,26-27H,7-11,13H2,1-6H3/t17-,18+,19-,24-,25+/m0/s1
InChIKeyOFRBWOJYVRYKOC-KSDLHCFASA-N
XLogP4.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate with MolForge

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Related Compounds

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ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
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CID 10021720
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formaldehyde;(9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 3-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The IUPAC name of ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate (CID 134951687) is ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate.
What is the SMILES notation for ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The canonical SMILES for ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate is CCOC(=O)c1c(C)cc2c(c1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]1(C)O2.
What is the InChIKey of ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
The InChIKey is OFRBWOJYVRYKOC-KSDLHCFASA-N. The full InChI is InChI=1S/C25H36O5/c1-7-29-22(28)20-14(2)12-16-15(21(20)27)13-18-24(5)10-9-19(26)23(3,4)17(24)8-11-25(18,6)30-16/h12,17-19,26-27H,7-11,13H2,1-6H3/t17-,18+,19-,24-,25+/m0/s1.
What are the key properties of ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate?
ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylate is sourced from PubChem (CID 134951687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).