(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]

C26H38O4 — CID 88823636

IUPAC(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC#C[C@@]1(OC(C)OC)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C26H38O4/c1-6-25(30-18(2)27-5)12-10-22-20-8-7-19-17-26(28-15-16-29-26)14-13-23(19,3)21(20)9-11-24(22,25)4/h1,7,18,20-22H,8-17H2,2-5H3/t18?,20-,21+,22+,23+,24+,25-/m1/s1
InChIKeyJQXVNGFMPHQBKJ-JOJSQIKQSA-N
MW414.59 g/mol
LogP5.07
Rot. Bonds3

About (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]

(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 88823636) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID88823636
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC#C[C@@]1(OC(C)OC)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C26H38O4/c1-6-25(30-18(2)27-5)12-10-22-20-8-7-19-17-26(28-15-16-29-26)14-13-23(19,3)21(20)9-11-24(22,25)4/h1,7,18,20-22H,8-17H2,2-5H3/t18?,20-,21+,22+,23+,24+,25-/m1/s1
InChIKeyJQXVNGFMPHQBKJ-JOJSQIKQSA-N
XLogP5.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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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
CID 22799609
CID 22799609
(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'-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
[(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
(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
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
(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 11872704

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] (CID 88823636) is (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] is C#C[C@@]1(OC(C)OC)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is JQXVNGFMPHQBKJ-JOJSQIKQSA-N. The full InChI is InChI=1S/C26H38O4/c1-6-25(30-18(2)27-5)12-10-22-20-8-7-19-17-26(28-15-16-29-26)14-13-23(19,3)21(20)9-11-24(22,25)4/h1,7,18,20-22H,8-17H2,2-5H3/t18?,20-,21+,22+,23+,24+,25-/m1/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]?
(8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 414.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S,17'S)-17'-ethynyl-17'-(1-methoxyethoxy)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 88823636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).