(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C25H38O3 — CID 174178222

IUPAC(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCOCCC[C@@]1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C25H38O3/c1-23(10-4-14-26-3)11-9-22-21-6-5-18-17-25(27-15-16-28-25)13-8-19(18)20(21)7-12-24(22,23)2/h7,21-22H,4-6,8-17H2,1-3H3/t21-,22+,23+,24+/m1/s1
InChIKeyIGIPUVOCWSPXGF-SBFWRKJZSA-N
MW386.58 g/mol
LogP5.80
Rot. Bonds4

About (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 174178222) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID174178222
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCOCCC[C@@]1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C25H38O3/c1-23(10-4-14-26-3)11-9-22-21-6-5-18-17-25(27-15-16-28-25)13-8-19(18)20(21)7-12-24(22,23)2/h7,21-22H,4-6,8-17H2,1-3H3/t21-,22+,23+,24+/m1/s1
InChIKeyIGIPUVOCWSPXGF-SBFWRKJZSA-N
XLogP5.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 174178222) is (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is COCCC[C@@]1(C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is IGIPUVOCWSPXGF-SBFWRKJZSA-N. The full InChI is InChI=1S/C25H38O3/c1-23(10-4-14-26-3)11-9-22-21-6-5-18-17-25(27-15-16-28-25)13-8-19(18)20(21)7-12-24(22,23)2/h7,21-22H,4-6,8-17H2,1-3H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 386.58 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 174178222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).