5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

C42H62O14 — CID 74410312

IUPAC5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4CC5=CCC6C(=O)C(C)(c7ccoc7C)CCC6C5(C)C(O)C4=O)CC3OC)CC2OC)OC(C)C1O
InChIInChI=1S/C42H62O14/c1-20-26(13-15-50-20)41(5)14-12-27-25(39(41)45)11-10-24-16-29(36(44)40(46)42(24,27)6)54-32-18-30(48-8)37(22(3)52-32)56-34-19-31(49-9)38(23(4)53-34)55-33-17-28(47-7)35(43)21(2)51-33/h10,13,15,21-23,25,27-35,37-38,40,43,46H,11-12,14,16-19H2,1-9H3
InChIKeyMSLQEDDNUNSUTK-UHFFFAOYSA-N
MW790.94 g/mol
LogP4.08
Rot. Bonds10

About 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione (PubChem CID 74410312) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione.

Molecular Properties

Compound Name5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
PubChem CID74410312
Molecular FormulaC42H62O14
Molecular Weight790.94 g/mol
Exact Mass790.41
IUPAC Name5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
SMILESCOC1CC(OC2C(C)OC(OC3C(C)OC(OC4CC5=CCC6C(=O)C(C)(c7ccoc7C)CCC6C5(C)C(O)C4=O)CC3OC)CC2OC)OC(C)C1O
InChIInChI=1S/C42H62O14/c1-20-26(13-15-50-20)41(5)14-12-27-25(39(41)45)11-10-24-16-29(36(44)40(46)42(24,27)6)54-32-18-30(48-8)37(22(3)52-32)56-34-19-31(49-9)38(23(4)53-34)55-33-17-28(47-7)35(43)21(2)51-33/h10,13,15,21-23,25,27-35,37-38,40,43,46H,11-12,14,16-19H2,1-9H3
InChIKeyMSLQEDDNUNSUTK-UHFFFAOYSA-N
XLogP4.08
TPSA170.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione with MolForge

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Related Compounds

(2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
CID 162877152
(2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
CID 162963153
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 162967568
(2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 162949805
7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-hydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 73241664
(2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
CID 100918624
2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 25232384
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 10772577
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162974356
(4S,5R,7R,8R,13R,16R,19R,22S)-7,22-dihydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 11205104
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
CID 102406153

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione?
The IUPAC name of 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione (CID 74410312) is 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione.
What is the SMILES notation for 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione?
The canonical SMILES for 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione is COC1CC(OC2C(C)OC(OC3C(C)OC(OC4CC5=CCC6C(=O)C(C)(c7ccoc7C)CCC6C5(C)C(O)C4=O)CC3OC)CC2OC)OC(C)C1O.
What is the InChIKey of 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione?
The InChIKey is MSLQEDDNUNSUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O14/c1-20-26(13-15-50-20)41(5)14-12-27-25(39(41)45)11-10-24-16-29(36(44)40(46)42(24,27)6)54-32-18-30(48-8)37(22(3)52-32)56-34-19-31(49-9)38(23(4)53-34)55-33-17-28(47-7)35(43)21(2)51-33/h10,13,15,21-23,25,27-35,37-38,40,43,46H,11-12,14,16-19H2,1-9H3.
What are the key properties of 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione?
5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione has a molecular weight of 790.94 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione is sourced from PubChem (CID 74410312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).