17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

C30H48O5 — CID 163044056

IUPAC17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESCC1(C)OC2OC1CCC2C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3
InChIInChI=1S/C30H48O5/c1-26(2)21-10-9-18-19(28(21,5)15-20(31)24(26)33)14-22(32)30(7)17(12-13-29(18,30)6)16-8-11-23-27(3,4)35-25(16)34-23/h16-17,20-25,31-33H,8-15H2,1-7H3
InChIKeyMAOPXKOUHOGVSD-UHFFFAOYSA-N
MW488.71 g/mol
LogP4.97
Rot. Bonds1

About 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (PubChem CID 163044056) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

Molecular Properties

Compound Name17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
PubChem CID163044056
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESCC1(C)OC2OC1CCC2C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3
InChIInChI=1S/C30H48O5/c1-26(2)21-10-9-18-19(28(21,5)15-20(31)24(26)33)14-22(32)30(7)17(12-13-29(18,30)6)16-8-11-23-27(3,4)35-25(16)34-23/h16-17,20-25,31-33H,8-15H2,1-7H3
InChIKeyMAOPXKOUHOGVSD-UHFFFAOYSA-N
XLogP4.97
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol with MolForge

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Related Compounds

5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162969587
(2R,3S,5R,10S,12R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 38363327
(2S,3S,5S,10R,12S,13R,14R,17S)-4,4,10,13,14-pentamethyl-17-[(2S,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 124903807
5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 22210215
3-[7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
CID 162906987
(2R,3R,5R,8S,10S,13R,14S,17R)-17-[(2S,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 139587534
17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one
CID 162865348
(10S,13R,14R)-17-(furan-3-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368387
[(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
CID 162927032
(2R,6R)-6-[(3R,5S,10S,12S,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 163079740
(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 139585089
[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
CID 14506477

Frequently Asked Questions

What is the IUPAC name of 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The IUPAC name of 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (CID 163044056) is 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.
What is the SMILES notation for 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The canonical SMILES for 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is CC1(C)OC2OC1CCC2C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3.
What is the InChIKey of 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The InChIKey is MAOPXKOUHOGVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5/c1-26(2)21-10-9-18-19(28(21,5)15-20(31)24(26)33)14-22(32)30(7)17(12-13-29(18,30)6)16-8-11-23-27(3,4)35-25(16)34-23/h16-17,20-25,31-33H,8-15H2,1-7H3.
What are the key properties of 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol has a molecular weight of 488.71 g/mol, XLogP of 4.97, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is sourced from PubChem (CID 163044056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).