17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol

C28H50O5 — CID 162946705

IUPAC17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
SMILESCC(C)C(C)CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C28H50O5/c1-15(2)16(3)7-8-17(4)20-12-21(30)24-19-11-23(32)28(33)13-18(29)9-10-27(28,6)25(19)22(31)14-26(20,24)5/h15-25,29-33H,7-14H2,1-6H3
InChIKeyHSLMICUZTNTHMQ-UHFFFAOYSA-N
MW466.70 g/mol
LogP3.74
Rot. Bonds5

About 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol

17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol (PubChem CID 162946705) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol.

Molecular Properties

Compound Name17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
PubChem CID162946705
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
SMILESCC(C)C(C)CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C28H50O5/c1-15(2)16(3)7-8-17(4)20-12-21(30)24-19-11-23(32)28(33)13-18(29)9-10-27(28,6)25(19)22(31)14-26(20,24)5/h15-25,29-33H,7-14H2,1-6H3
InChIKeyHSLMICUZTNTHMQ-UHFFFAOYSA-N
XLogP3.74
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 174856038
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 141110180
[(2S,6R)-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 10721028
[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 163116556
(5R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
CID 23427574
(3S,5R,6R,8S,9S,10R,13R,14R,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
CID 162931107
[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 163181619
[(3S,5R,6R,10R,13R,15S,17R)-3,5,6-trihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 10459700
(5S,11R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 45044460
(3R,5S,8S,9R,10S,11R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125032195
sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate
CID 23427885
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol?
The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol (CID 162946705) is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol.
What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol?
The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol is CC(C)C(C)CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3C(O)CC12C.
What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol?
The InChIKey is HSLMICUZTNTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-15(2)16(3)7-8-17(4)20-12-21(30)24-19-11-23(32)28(33)13-18(29)9-10-27(28,6)25(19)22(31)14-26(20,24)5/h15-25,29-33H,7-14H2,1-6H3.
What are the key properties of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol?
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol has a molecular weight of 466.70 g/mol, XLogP of 3.74, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol is sourced from PubChem (CID 162946705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).