2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde

C26H38O6 — CID 22817707

IUPAC2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23CC=O)OCCO6)OCCO1
InChIInChI=1S/C26H38O6/c1-23-7-8-26(31-13-14-32-26)15-17(23)3-4-18-19-5-6-21(24(2)29-11-12-30-24)25(19,9-10-27)16-20(28)22(18)23/h3,10,18-22,28H,4-9,11-16H2,1-2H3/t18-,19-,20-,21+,22+,23-,25-/m0/s1
InChIKeyPFZFTDOWUXRKSO-NDIMTLHXSA-N
MW446.58 g/mol
LogP3.61
Rot. Bonds3

About 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde

2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde (PubChem CID 22817707) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
PubChem CID22817707
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23CC=O)OCCO6)OCCO1
InChIInChI=1S/C26H38O6/c1-23-7-8-26(31-13-14-32-26)15-17(23)3-4-18-19-5-6-21(24(2)29-11-12-30-24)25(19,9-10-27)16-20(28)22(18)23/h3,10,18-22,28H,4-9,11-16H2,1-2H3/t18-,19-,20-,21+,22+,23-,25-/m0/s1
InChIKeyPFZFTDOWUXRKSO-NDIMTLHXSA-N
XLogP3.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde with MolForge

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Related Compounds

(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 58853040
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(3S,10R,13S,17S)-3-deuterio-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 158181907
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
(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,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
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
[(8S,9S,10R,13S,14S,17S)-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] acetate
CID 11868814
2-[(8S,9S,10R,13S,14S,17S)-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]prop-2-en-1-ol
CID 165343755
CID 11872269
CID 11872269

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde?
The IUPAC name of 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde (CID 22817707) is 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde.
What is the SMILES notation for 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde?
The canonical SMILES for 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde is CC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23CC=O)OCCO6)OCCO1.
What is the InChIKey of 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde?
The InChIKey is PFZFTDOWUXRKSO-NDIMTLHXSA-N. The full InChI is InChI=1S/C26H38O6/c1-23-7-8-26(31-13-14-32-26)15-17(23)3-4-18-19-5-6-21(24(2)29-11-12-30-24)25(19,9-10-27)16-20(28)22(18)23/h3,10,18-22,28H,4-9,11-16H2,1-2H3/t18-,19-,20-,21+,22+,23-,25-/m0/s1.
What are the key properties of 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde?
2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde has a molecular weight of 446.58 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde is sourced from PubChem (CID 22817707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).