(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal

C28H46O4 — CID 54375409

IUPAC(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal
SMILESC[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO5
InChIInChI=1S/C28H46O4/c1-20(5-4-14-29)23-8-9-24-22-7-6-21-19-28(31-17-15-30-16-18-32-28)13-12-26(21,2)25(22)10-11-27(23,24)3/h14,20-25H,4-13,15-19H2,1-3H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyUWDNTLLZVMSZFT-LDHZKLTISA-N
MW446.67 g/mol
LogP6.02
Rot. Bonds4

About (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal (PubChem CID 54375409) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal.

Molecular Properties

Compound Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal
PubChem CID54375409
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal
SMILESC[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO5
InChIInChI=1S/C28H46O4/c1-20(5-4-14-29)23-8-9-24-22-7-6-21-19-28(31-17-15-30-16-18-32-28)13-12-26(21,2)25(22)10-11-27(23,24)3/h14,20-25H,4-13,15-19H2,1-3H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyUWDNTLLZVMSZFT-LDHZKLTISA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(E,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-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]-2-methylhept-4-en-3-one
CID 11797474
CID 10795461
CID 10795461
(E,3R,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-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]-2-methylhept-4-en-3-ol
CID 10527284
CID 46850021
CID 46850021
(5S,8R,9R,10R,13R,14S,17S)-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-ol
CID 7052586
(5S,5'R,8R,9S,9'R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
CID 10392089
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
6-(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)-2-methylhexanoic acid
CID 170064986
17-[(2R)-hex-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429421

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal?
The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal (CID 54375409) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal.
What is the SMILES notation for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal?
The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal is C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCOCCO5.
What is the InChIKey of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal?
The InChIKey is UWDNTLLZVMSZFT-LDHZKLTISA-N. The full InChI is InChI=1S/C28H46O4/c1-20(5-4-14-29)23-8-9-24-22-7-6-21-19-28(31-17-15-30-16-18-32-28)13-12-26(21,2)25(22)10-11-27(23,24)3/h14,20-25H,4-13,15-19H2,1-3H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal?
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal has a molecular weight of 446.67 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal is sourced from PubChem (CID 54375409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).