CID 101027136

C25H34O5 — CID 101027136

IUPAC—
SMILESCCC1(O)CC(=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4CC5(CC[C@@H]4C3=CC[C@@]12C)OCCO5
InChIInChI=1S/C25H34O5/c1-3-23(27)15-21(26)30-25(23)11-8-20-19-5-4-16-14-24(28-12-13-29-24)10-7-17(16)18(19)6-9-22(20,25)2/h4,6,17,19-20,27H,3,5,7-15H2,1-2H3/t17-,19+,20-,22-,23?,25+/m0/s1
InChIKeyCUNQXGKNMKHVJW-BMMXMRFWSA-N
MW414.54 g/mol
LogP4.05
Rot. Bonds1

About CID 101027136

CID 101027136 (PubChem CID 101027136) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol.

Molecular Properties

Compound NameCID 101027136
PubChem CID101027136
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name—
SMILESCCC1(O)CC(=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4CC5(CC[C@@H]4C3=CC[C@@]12C)OCCO5
InChIInChI=1S/C25H34O5/c1-3-23(27)15-21(26)30-25(23)11-8-20-19-5-4-16-14-24(28-12-13-29-24)10-7-17(16)18(19)6-9-22(20,25)2/h4,6,17,19-20,27H,3,5,7-15H2,1-2H3/t17-,19+,20-,22-,23?,25+/m0/s1
InChIKeyCUNQXGKNMKHVJW-BMMXMRFWSA-N
XLogP4.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8'S,10'S,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 13038599
1-[(13S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 71011535
(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54501104
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273
(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
CID 70210137
(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18610792
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 10972123
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
CID 10505774
CID 10505774
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
(8S,13S,14S,17S)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 18397127

Frequently Asked Questions

What is the IUPAC name of CID 101027136?
The IUPAC name of CID 101027136 (CID 101027136) is not available.
What is the SMILES notation for CID 101027136?
The canonical SMILES for CID 101027136 is CCC1(O)CC(=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4CC5(CC[C@@H]4C3=CC[C@@]12C)OCCO5.
What is the InChIKey of CID 101027136?
The InChIKey is CUNQXGKNMKHVJW-BMMXMRFWSA-N. The full InChI is InChI=1S/C25H34O5/c1-3-23(27)15-21(26)30-25(23)11-8-20-19-5-4-16-14-24(28-12-13-29-24)10-7-17(16)18(19)6-9-22(20,25)2/h4,6,17,19-20,27H,3,5,7-15H2,1-2H3/t17-,19+,20-,22-,23?,25+/m0/s1.
What are the key properties of CID 101027136?
CID 101027136 has a molecular weight of 414.54 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101027136 is sourced from PubChem (CID 101027136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).