methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

C26H38O11 — CID 71454521

IUPACmethyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C26H38O11/c1-12(27)36-17-10-15(21(31)33-4)24(2)8-7-14-16(28)9-13(11-25(14,3)19(24)18(17)29)26(32)20(30)22(34-5)37-23(26)35-6/h13-15,17,19-20,22-23,30,32H,7-11H2,1-6H3/t13-,14-,15-,17-,19-,20+,22+,23-,24-,25-,26+/m0/s1
InChIKeyODBHOLKTMJCQDG-RRQPKOPKSA-N
MW526.58 g/mol
LogP0.77
Rot. Bonds5

About methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 71454521) has the molecular formula C26H38O11 and a molecular weight of 526.58 g/mol. Its IUPAC name is methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID71454521
Molecular FormulaC26H38O11
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Namemethyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C26H38O11/c1-12(27)36-17-10-15(21(31)33-4)24(2)8-7-14-16(28)9-13(11-25(14,3)19(24)18(17)29)26(32)20(30)22(34-5)37-23(26)35-6/h13-15,17,19-20,22-23,30,32H,7-11H2,1-6H3/t13-,14-,15-,17-,19-,20+,22+,23-,24-,25-,26+/m0/s1
InChIKeyODBHOLKTMJCQDG-RRQPKOPKSA-N
XLogP0.77
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 71454521) is methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C.
What is the InChIKey of methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is ODBHOLKTMJCQDG-RRQPKOPKSA-N. The full InChI is InChI=1S/C26H38O11/c1-12(27)36-17-10-15(21(31)33-4)24(2)8-7-14-16(28)9-13(11-25(14,3)19(24)18(17)29)26(32)20(30)22(34-5)37-23(26)35-6/h13-15,17,19-20,22-23,30,32H,7-11H2,1-6H3/t13-,14-,15-,17-,19-,20+,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4aR,4bS,6R,8aR,10aR)-3-acetyloxy-6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-4b,10a-dimethyl-4,8-dioxo-1,2,3,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 71454521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).