methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate

C28H46O5 — CID 593206

IUPACmethyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3C(OC)CC4CC5(CCC4(C)C3CCC12C)OCCO5
InChIInChI=1S/C28H46O5/c1-18(6-9-24(29)31-5)20-7-8-21-25-22(10-11-27(20,21)3)26(2)12-13-28(32-14-15-33-28)17-19(26)16-23(25)30-4/h18-23,25H,6-17H2,1-5H3
InChIKeyVOJRZUKVBBQEEE-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.60
Rot. Bonds5

About methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate

methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate (PubChem CID 593206) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate
PubChem CID593206
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Namemethyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate
SMILESCOC(=O)CCC(C)C1CCC2C3C(OC)CC4CC5(CCC4(C)C3CCC12C)OCCO5
InChIInChI=1S/C28H46O5/c1-18(6-9-24(29)31-5)20-7-8-21-25-22(10-11-27(20,21)3)26(2)12-13-28(32-14-15-33-28)17-19(26)16-23(25)30-4/h18-23,25H,6-17H2,1-5H3
InChIKeyVOJRZUKVBBQEEE-UHFFFAOYSA-N
XLogP5.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate?
The IUPAC name of methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate (CID 593206) is methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate.
What is the SMILES notation for methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate?
The canonical SMILES for methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate is COC(=O)CCC(C)C1CCC2C3C(OC)CC4CC5(CCC4(C)C3CCC12C)OCCO5.
What is the InChIKey of methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate?
The InChIKey is VOJRZUKVBBQEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-18(6-9-24(29)31-5)20-7-8-21-25-22(10-11-27(20,21)3)26(2)12-13-28(32-14-15-33-28)17-19(26)16-23(25)30-4/h18-23,25H,6-17H2,1-5H3.
What are the key properties of methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate?
methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate has a molecular weight of 462.67 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methoxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pentanoate is sourced from PubChem (CID 593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).