CID 124904098

C28H44N2O4 — CID 124904098

IUPAC—
SMILESCCNC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C
InChIInChI=1S/C28H44N2O4/c1-6-29-23(31)30-18-27(34-24(30,2)3)12-10-22-20-8-7-19-17-28(32-15-16-33-28)14-13-25(19,4)21(20)9-11-26(22,27)5/h7,20-22H,6,8-18H2,1-5H3,(H,29,31)/t20-,21+,22-,25+,26+,27-/m1/s1
InChIKeyAUHGSFJWFOFKRZ-JRMZZVOVSA-N
MW472.67 g/mol
LogP5.23
Rot. Bonds1

About CID 124904098

CID 124904098 (PubChem CID 124904098) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol.

Molecular Properties

Compound NameCID 124904098
PubChem CID124904098
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name—
SMILESCCNC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C
InChIInChI=1S/C28H44N2O4/c1-6-29-23(31)30-18-27(34-24(30,2)3)12-10-22-20-8-7-19-17-28(32-15-16-33-28)14-13-25(19,4)21(20)9-11-26(22,27)5/h7,20-22H,6,8-18H2,1-5H3,(H,29,31)/t20-,21+,22-,25+,26+,27-/m1/s1
InChIKeyAUHGSFJWFOFKRZ-JRMZZVOVSA-N
XLogP5.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11872269
CID 11872269
CID 40544151
CID 40544151
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831
lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
CID 173366603

Frequently Asked Questions

What is the IUPAC name of CID 124904098?
The IUPAC name of CID 124904098 (CID 124904098) is not available.
What is the SMILES notation for CID 124904098?
The canonical SMILES for CID 124904098 is CCNC(=O)N1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC1(C)C.
What is the InChIKey of CID 124904098?
The InChIKey is AUHGSFJWFOFKRZ-JRMZZVOVSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-6-29-23(31)30-18-27(34-24(30,2)3)12-10-22-20-8-7-19-17-28(32-15-16-33-28)14-13-25(19,4)21(20)9-11-26(22,27)5/h7,20-22H,6,8-18H2,1-5H3,(H,29,31)/t20-,21+,22-,25+,26+,27-/m1/s1.
What are the key properties of CID 124904098?
CID 124904098 has a molecular weight of 472.67 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124904098 is sourced from PubChem (CID 124904098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).