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

C62H95NO12 — CID 157138613

IUPACazane;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
SMILESC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C.N.O=C(O)c1cc(OC2CCCCO2)cc(OC2CCCCO2)c1
InChIInChI=1S/C44H66O6.C17H22O6.CH4.H3N/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;18-17(19)12-9-13(22-15-5-1-3-7-20-15)11-14(10-12)23-16-6-2-4-8-21-16;;/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;9-11,15-16H,1-8H2,(H,18,19);1H4;1H3
InChIKeyWLWNDTXHEITDNU-UHFFFAOYSA-N
MW1046.44 g/mol
LogP15.06
Rot. Bonds16

About 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

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 (PubChem CID 157138613) has the molecular formula C62H95NO12 and a molecular weight of 1046.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazane;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
PubChem CID157138613
Molecular FormulaC62H95NO12
Molecular Weight1046.44 g/mol
Exact Mass1045.69
IUPAC Nameazane;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
SMILESC.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C.N.O=C(O)c1cc(OC2CCCCO2)cc(OC2CCCCO2)c1
InChIInChI=1S/C44H66O6.C17H22O6.CH4.H3N/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;18-17(19)12-9-13(22-15-5-1-3-7-20-15)11-14(10-12)23-16-6-2-4-8-21-16;;/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;9-11,15-16H,1-8H2,(H,18,19);1H4;1H3
InChIKeyWLWNDTXHEITDNU-UHFFFAOYSA-N
XLogP15.06
TPSA172.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.44
LogP ≤ 515.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[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
[(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
[(3S,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] hydrogen carbonate
CID 147841236
[(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-ethynylbenzoate
CID 90353765
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(OC6CCCCO6)cc(OC6CCCCO6)c5)CCC4(C)C3CCC12C.N.O=C(O)c1cc(OC2CCCCO2)cc(OC2CCCCO2)c1.
What is the InChIKey of 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?
The InChIKey is WLWNDTXHEITDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O6.C17H22O6.CH4.H3N/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;18-17(19)12-9-13(22-15-5-1-3-7-20-15)11-14(10-12)23-16-6-2-4-8-21-16;;/h15,25-26,28-30,33,36-41H,6-14,16-24,27H2,1-5H3;9-11,15-16H,1-8H2,(H,18,19);1H4;1H3.
What are the key properties of 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?
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 has a molecular weight of 1046.44 g/mol, XLogP of 15.06, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157138613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).