13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C20H30O2 — CID 12598348

IUPAC13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCC12CCC3C4=C(CCC3C1CCC2O)CC(OC)=CC4
InChIInChI=1S/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3
InChIKeyDKGAZBPXLWEBPI-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.59
Rot. Bonds2

About 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 12598348) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID12598348
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCC12CCC3C4=C(CCC3C1CCC2O)CC(OC)=CC4
InChIInChI=1S/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3
InChIKeyDKGAZBPXLWEBPI-UHFFFAOYSA-N
XLogP4.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 12598348) is 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is CCC12CCC3C4=C(CCC3C1CCC2O)CC(OC)=CC4.
What is the InChIKey of 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is DKGAZBPXLWEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3.
What are the key properties of 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 302.46 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 12598348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).