ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]

C25H40O — CID 142950786

IUPACethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
SMILESCC.CC1C=CC2(C)C(=CCC3C2CCC2(C)C3CCC23CCCO3)C1
InChIInChI=1S/C23H34O.C2H6/c1-16-7-11-21(2)17(15-16)5-6-18-19(21)8-12-22(3)20(18)9-13-23(22)10-4-14-24-23;1-2/h5,7,11,16,18-20H,4,6,8-10,12-15H2,1-3H3;1-2H3
InChIKeyBUDNOBARESAQPY-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.94
Rot. Bonds

About ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]

ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane] (PubChem CID 142950786) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane].

Molecular Properties

Compound Nameethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
PubChem CID142950786
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Nameethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
SMILESCC.CC1C=CC2(C)C(=CCC3C2CCC2(C)C3CCC23CCCO3)C1
InChIInChI=1S/C23H34O.C2H6/c1-16-7-11-21(2)17(15-16)5-6-18-19(21)8-12-22(3)20(18)9-13-23(22)10-4-14-24-23;1-2/h5,7,11,16,18-20H,4,6,8-10,12-15H2,1-3H3;1-2H3
InChIKeyBUDNOBARESAQPY-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]
CID 58129878
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
CID 160531364
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
CID 45482911
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180

Frequently Asked Questions

What is the IUPAC name of ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]?
The IUPAC name of ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane] (CID 142950786) is ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane].
What is the SMILES notation for ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]?
The canonical SMILES for ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane] is CC.CC1C=CC2(C)C(=CCC3C2CCC2(C)C3CCC23CCCO3)C1.
What is the InChIKey of ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]?
The InChIKey is BUDNOBARESAQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O.C2H6/c1-16-7-11-21(2)17(15-16)5-6-18-19(21)8-12-22(3)20(18)9-13-23(22)10-4-14-24-23;1-2/h5,7,11,16,18-20H,4,6,8-10,12-15H2,1-3H3;1-2H3.
What are the key properties of ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]?
ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane] has a molecular weight of 356.59 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane] is sourced from PubChem (CID 142950786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).