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

C30H51NO4 — CID 123944887

IUPACmethyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CCC2(C)C(C1)C(C)CC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C30H51NO4/c1-19(2)15-26(27(32)33-6)31-18-21-7-10-28(4)23-8-11-29(5)24(9-12-30(29)34-13-14-35-30)22(23)16-20(3)25(28)17-21/h19-26,31H,7-18H2,1-6H3
InChIKeyJCYCOYPTCWGHBG-UHFFFAOYSA-N
MW489.74 g/mol
LogP5.81
Rot. Bonds6

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

methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate (PubChem CID 123944887) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate
PubChem CID123944887
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC Namemethyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCC1CCC2(C)C(C1)C(C)CC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C30H51NO4/c1-19(2)15-26(27(32)33-6)31-18-21-7-10-28(4)23-8-11-29(5)24(9-12-30(29)34-13-14-35-30)22(23)16-20(3)25(28)17-21/h19-26,31H,7-18H2,1-6H3
InChIKeyJCYCOYPTCWGHBG-UHFFFAOYSA-N
XLogP5.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 69133323
CID 69133323
methyl 2-(cyclohex-3-en-1-ylmethylamino)-4-methylpentanoate
CID 43688891
methyl 4-(3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 23540045
methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58666296
ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
CID 123973324
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
methyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylpentanoate
CID 103276300
(3S,5S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]-6-ol
CID 130231283
CID 69133458
CID 69133458
CID 123483307
CID 123483307
CID 77472880
CID 77472880

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate (CID 123944887) is methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate is COC(=O)C(CC(C)C)NCC1CCC2(C)C(C1)C(C)CC1C2CCC2(C)C1CCC21OCCO1.
What is the InChIKey of methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate?
The InChIKey is JCYCOYPTCWGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4/c1-19(2)15-26(27(32)33-6)31-18-21-7-10-28(4)23-8-11-29(5)24(9-12-30(29)34-13-14-35-30)22(23)16-20(3)25(28)17-21/h19-26,31H,7-18H2,1-6H3.
What are the key properties of methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate?
methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate has a molecular weight of 489.74 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(6,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl)methylamino]pentanoate is sourced from PubChem (CID 123944887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).