ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C26H46O3 — CID 142111713

IUPACethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC3=C(CCC(OC)C3)C12.CC.CO
InChIInChI=1S/C23H36O2.C2H6.CH4O/c1-5-6-16-14-22(2)20(11-12-23(22,3)24)19-9-7-15-13-17(25-4)8-10-18(15)21(16)19;2*1-2/h5,16-17,19-21,24H,1,6-14H2,2-4H3;1-2H3;2H,1H3/t16?,17?,19?,20?,21?,22?,23-;;/m0../s1
InChIKeyGLQGTOCHAFZRHJ-UFKLFWKHSA-N
MW406.65 g/mol
LogP5.91
Rot. Bonds3

About ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 142111713) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID142111713
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Nameethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC3=C(CCC(OC)C3)C12.CC.CO
InChIInChI=1S/C23H36O2.C2H6.CH4O/c1-5-6-16-14-22(2)20(11-12-23(22,3)24)19-9-7-15-13-17(25-4)8-10-18(15)21(16)19;2*1-2/h5,16-17,19-21,24H,1,6-14H2,2-4H3;1-2H3;2H,1H3/t16?,17?,19?,20?,21?,22?,23-;;/m0../s1
InChIKeyGLQGTOCHAFZRHJ-UFKLFWKHSA-N
XLogP5.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 142111713) is ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC3=C(CCC(OC)C3)C12.CC.CO.
What is the InChIKey of ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is GLQGTOCHAFZRHJ-UFKLFWKHSA-N. The full InChI is InChI=1S/C23H36O2.C2H6.CH4O/c1-5-6-16-14-22(2)20(11-12-23(22,3)24)19-9-7-15-13-17(25-4)8-10-18(15)21(16)19;2*1-2/h5,16-17,19-21,24H,1,6-14H2,2-4H3;1-2H3;2H,1H3/t16?,17?,19?,20?,21?,22?,23-;;/m0../s1.
What are the key properties of ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 406.65 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142111713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).