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

C29H40O6 — CID 22817697

IUPAC[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate
SMILESC=C=C[C@]12C[C@H](OC(C)=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@H]2C1(C)OCCO1
InChIInChI=1S/C29H40O6/c1-5-10-28-18-23(35-19(2)30)25-21(22(28)8-9-24(28)27(4)31-13-14-32-27)7-6-20-17-29(33-15-16-34-29)12-11-26(20,25)3/h6,10,21-25H,1,7-9,11-18H2,2-4H3/t21-,22-,23-,24+,25+,26-,28-/m0/s1
InChIKeyDOTDKCIYHPWMNS-FCDMTINOSA-N
MW484.63 g/mol
LogP4.93
Rot. Bonds3

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

[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate (PubChem CID 22817697) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate
PubChem CID22817697
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate
SMILESC=C=C[C@]12C[C@H](OC(C)=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@H]2C1(C)OCCO1
InChIInChI=1S/C29H40O6/c1-5-10-28-18-23(35-19(2)30)25-21(22(28)8-9-24(28)27(4)31-13-14-32-27)7-6-20-17-29(33-15-16-34-29)12-11-26(20,25)3/h6,10,21-25H,1,7-9,11-18H2,2-4H3/t21-,22-,23-,24+,25+,26-,28-/m0/s1
InChIKeyDOTDKCIYHPWMNS-FCDMTINOSA-N
XLogP4.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate (CID 22817697) is [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate is C=C=C[C@]12C[C@H](OC(C)=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@H]2C1(C)OCCO1.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate?
The InChIKey is DOTDKCIYHPWMNS-FCDMTINOSA-N. The full InChI is InChI=1S/C29H40O6/c1-5-10-28-18-23(35-19(2)30)25-21(22(28)8-9-24(28)27(4)31-13-14-32-27)7-6-20-17-29(33-15-16-34-29)12-11-26(20,25)3/h6,10,21-25H,1,7-9,11-18H2,2-4H3/t21-,22-,23-,24+,25+,26-,28-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate?
[(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate has a molecular weight of 484.63 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-propa-1,2-dienylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl] acetate is sourced from PubChem (CID 22817697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).