3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one

C35H54O9 — CID 162983909

IUPAC3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
SMILESCC(C)C1(C(C)O)CCC(C2CCC3C4=CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4=CCC32C)C(=O)O1
InChIInChI=1S/C35H54O9/c1-18(2)35(19(3)37)15-11-23(31(41)44-35)25-9-8-24-22-7-6-20-16-21(10-13-33(20,4)26(22)12-14-34(24,25)5)42-32-30(40)29(39)28(38)27(17-36)43-32/h7,12,18-21,23-25,27-30,32,36-40H,6,8-11,13-17H2,1-5H3
InChIKeyCEVOADNZIYQSMG-UHFFFAOYSA-N
MW618.81 g/mol
LogP3.40
Rot. Bonds6

About 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one

3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one (PubChem CID 162983909) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
PubChem CID162983909
Molecular FormulaC35H54O9
Molecular Weight618.81 g/mol
Exact Mass618.38
IUPAC Name3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
SMILESCC(C)C1(C(C)O)CCC(C2CCC3C4=CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4=CCC32C)C(=O)O1
InChIInChI=1S/C35H54O9/c1-18(2)35(19(3)37)15-11-23(31(41)44-35)25-9-8-24-22-7-6-20-16-21(10-13-33(20,4)26(22)12-14-34(24,25)5)42-32-30(40)29(39)28(38)27(17-36)43-32/h7,12,18-21,23-25,27-30,32,36-40H,6,8-11,13-17H2,1-5H3
InChIKeyCEVOADNZIYQSMG-UHFFFAOYSA-N
XLogP3.40
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.81
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one with MolForge

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Related Compounds

3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxan-2-one
CID 163072854
(2R,3R,4S,5S,6R)-2-[[(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71523905
(2R)-2-[(2S,3R)-2,3-dihydroxy-4-methylpentan-3-yl]-4-[(3S,5R,10S,13S,14R,16R,17S)-16-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162980948
2-[[16-hydroxy-17-[7-hydroxy-5-(1-hydroxypropan-2-yl)hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162979342
(2R,3R,4S,5S,6R)-2-[[(3S,10S,13S,16R,17R)-17-[(5R,6R)-1,5-dihydroxy-5-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46861673
(2R,3R,4S,5S,6R)-2-[[(3S,6R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102195009
(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,10S,13S,14R,16S,17R)-6,16-dihydroxy-17-[(2R)-7-hydroxy-5-[(2S)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858388
3-[(3S,5S,8R,9S,10S,13R,17S)-10,13-dimethyl-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163022902
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3035540
(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163016482
(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 123445689
(3S,13S)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144854098

Frequently Asked Questions

What is the IUPAC name of 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one?
The IUPAC name of 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one (CID 162983909) is 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one.
What is the SMILES notation for 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one?
The canonical SMILES for 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one is CC(C)C1(C(C)O)CCC(C2CCC3C4=CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4=CCC32C)C(=O)O1.
What is the InChIKey of 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one?
The InChIKey is CEVOADNZIYQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O9/c1-18(2)35(19(3)37)15-11-23(31(41)44-35)25-9-8-24-22-7-6-20-16-21(10-13-33(20,4)26(22)12-14-34(24,25)5)42-32-30(40)29(39)28(38)27(17-36)43-32/h7,12,18-21,23-25,27-30,32,36-40H,6,8-11,13-17H2,1-5H3.
What are the key properties of 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one?
3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one has a molecular weight of 618.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one is sourced from PubChem (CID 162983909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).