3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol

C34H58O10 — CID 163130527

IUPAC3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol
SMILESCOC1C(OC2C=C3C(O)CC4(O)C(CCC5(C)C(C(C)CCC(O)(CO)C(C)C)CC(O)C54)C3(C)CC2)OCC(O)C1O
InChIInChI=1S/C34H58O10/c1-18(2)33(40,17-35)12-7-19(3)21-14-23(36)29-32(21,5)11-9-26-31(4)10-8-20(13-22(31)24(37)15-34(26,29)41)44-30-28(42-6)27(39)25(38)16-43-30/h13,18-21,23-30,35-41H,7-12,14-17H2,1-6H3
InChIKeyFYPSRUJOPOHGLC-UHFFFAOYSA-N
MW626.83 g/mol
LogP1.90
Rot. Bonds9

About 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol

3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol (PubChem CID 163130527) has the molecular formula C34H58O10 and a molecular weight of 626.83 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol.

Molecular Properties

Compound Name3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol
PubChem CID163130527
Molecular FormulaC34H58O10
Molecular Weight626.83 g/mol
Exact Mass626.40
IUPAC Name3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol
SMILESCOC1C(OC2C=C3C(O)CC4(O)C(CCC5(C)C(C(C)CCC(O)(CO)C(C)C)CC(O)C54)C3(C)CC2)OCC(O)C1O
InChIInChI=1S/C34H58O10/c1-18(2)33(40,17-35)12-7-19(3)21-14-23(36)29-32(21,5)11-9-26-31(4)10-8-20(13-22(31)24(37)15-34(26,29)41)44-30-28(42-6)27(39)25(38)16-43-30/h13,18-21,23-30,35-41H,7-12,14-17H2,1-6H3
InChIKeyFYPSRUJOPOHGLC-UHFFFAOYSA-N
XLogP1.90
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol?
The IUPAC name of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol (CID 163130527) is 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol.
What is the SMILES notation for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol?
The canonical SMILES for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol is COC1C(OC2C=C3C(O)CC4(O)C(CCC5(C)C(C(C)CCC(O)(CO)C(C)C)CC(O)C54)C3(C)CC2)OCC(O)C1O.
What is the InChIKey of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol?
The InChIKey is FYPSRUJOPOHGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O10/c1-18(2)33(40,17-35)12-7-19(3)21-14-23(36)29-32(21,5)11-9-26-31(4)10-8-20(13-22(31)24(37)15-34(26,29)41)44-30-28(42-6)27(39)25(38)16-43-30/h13,18-21,23-30,35-41H,7-12,14-17H2,1-6H3.
What are the key properties of 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol?
3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol has a molecular weight of 626.83 g/mol, XLogP of 1.90, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol is sourced from PubChem (CID 163130527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).