[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate

C29H50O2 — CID 144725593

IUPAC[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate
SMILESCCCC1C2CC=C3CC(OC=O)CCC3(C)C2CCC1(C)CC(C)CCCC(C)C
InChIInChI=1S/C29H50O2/c1-7-9-26-25-13-12-23-18-24(31-20-30)14-17-29(23,6)27(25)15-16-28(26,5)19-22(4)11-8-10-21(2)3/h12,20-22,24-27H,7-11,13-19H2,1-6H3
InChIKeyXFKIKUAERREJAM-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.35
Rot. Bonds10

About [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate

[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate (PubChem CID 144725593) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate.

Molecular Properties

Compound Name[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate
PubChem CID144725593
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate
SMILESCCCC1C2CC=C3CC(OC=O)CCC3(C)C2CCC1(C)CC(C)CCCC(C)C
InChIInChI=1S/C29H50O2/c1-7-9-26-25-13-12-23-18-24(31-20-30)14-17-29(23,6)27(25)15-16-28(26,5)19-22(4)11-8-10-21(2)3/h12,20-22,24-27H,7-11,13-19H2,1-6H3
InChIKeyXFKIKUAERREJAM-UHFFFAOYSA-N
XLogP8.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 172677835
(8S,9S,10R,13R,14S,17R)-3-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22808668
ethane;3-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145294859
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethylsulfanyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 134875219
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 10230700

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate?
The IUPAC name of [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate (CID 144725593) is [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate.
What is the SMILES notation for [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate?
The canonical SMILES for [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate is CCCC1C2CC=C3CC(OC=O)CCC3(C)C2CCC1(C)CC(C)CCCC(C)C.
What is the InChIKey of [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate?
The InChIKey is XFKIKUAERREJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-7-9-26-25-13-12-23-18-24(31-20-30)14-17-29(23,6)27(25)15-16-28(26,5)19-22(4)11-8-10-21(2)3/h12,20-22,24-27H,7-11,13-19H2,1-6H3.
What are the key properties of [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate?
[7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate has a molecular weight of 430.72 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dimethylheptyl)-4a,7-dimethyl-8-propyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] formate is sourced from PubChem (CID 144725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).