[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane

C46H72O6 — CID 144608873

IUPAC[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane
SMILESCC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C44H66O6.C2H6/c1-29(2)11-10-12-30(3)37-17-18-38-36-16-15-32-27-33(19-21-43(32,4)39(36)20-22-44(37,38)5)50-42(45)31-25-34(48-40-13-6-8-23-46-40)28-35(26-31)49-41-14-7-9-24-47-41;1-2/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;1-2H3
InChIKeyRMIJFSFWZFFUQE-UHFFFAOYSA-N
MW721.08 g/mol
LogP12.09
Rot. Bonds11

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane (PubChem CID 144608873) has the molecular formula C46H72O6 and a molecular weight of 721.08 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane.

Molecular Properties

Compound Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane
PubChem CID144608873
Molecular FormulaC46H72O6
Molecular Weight721.08 g/mol
Exact Mass720.53
IUPAC Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane
SMILESCC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C44H66O6.C2H6/c1-29(2)11-10-12-30(3)37-17-18-38-36-16-15-32-27-33(19-21-43(32,4)39(36)20-22-44(37,38)5)50-42(45)31-25-34(48-40-13-6-8-23-46-40)28-35(26-31)49-41-14-7-9-24-47-41;1-2/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;1-2H3
InChIKeyRMIJFSFWZFFUQE-UHFFFAOYSA-N
XLogP12.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane with MolForge

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Related Compounds

azane;3,5-bis(oxan-2-yloxy)benzoic acid;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;methane
CID 157138613
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methane
CID 144519897
[(3S,8R,9R,10R,13S,14R)-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] benzoate
CID 53393669
2-[[(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]oxolane
CID 11015932
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate
CID 58445479
[(3R,8S,9S,10R,13R,14S,17R)-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] 4-methoxybenzoate
CID 99568100
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
[(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] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate
CID 10795132
[(3R,8S,9S,10R,13R,14S,17R)-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] 4-decoxybenzoate
CID 99568094
[(3S,8R,9R,10R,13R,14R,17S)-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] 4-butoxybenzoate
CID 124914368
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-ethoxybenzoate;methane
CID 157441584
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-dichlorobenzoate
CID 22218849

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane?
The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane (CID 144608873) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane.
What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane?
The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane is CC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane?
The InChIKey is RMIJFSFWZFFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O6.C2H6/c1-29(2)11-10-12-30(3)37-17-18-38-36-16-15-32-27-33(19-21-43(32,4)39(36)20-22-44(37,38)5)50-42(45)31-25-34(48-40-13-6-8-23-46-40)28-35(26-31)49-41-14-7-9-24-47-41;1-2/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;1-2H3.
What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane?
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane has a molecular weight of 721.08 g/mol, XLogP of 12.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-bis(oxan-2-yloxy)benzoate;ethane is sourced from PubChem (CID 144608873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).