[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate

C23H36O4 — CID 71595257

IUPAC[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC45OCCO5)C3CC[C@H]2C1
InChIInChI=1S/C23H36O4/c1-15(24)27-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)25-12-13-26-23/h16-20H,4-14H2,1-3H3/t16-,17-,18?,19?,20?,21-,22-/m0/s1
InChIKeyDPBGWNOQXKBDCB-ZWRCDFLVSA-N
MW376.54 g/mol
LogP4.70
Rot. Bonds1

About [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate

[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate (PubChem CID 71595257) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate
PubChem CID71595257
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC45OCCO5)C3CC[C@H]2C1
InChIInChI=1S/C23H36O4/c1-15(24)27-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)25-12-13-26-23/h16-20H,4-14H2,1-3H3/t16-,17-,18?,19?,20?,21-,22-/m0/s1
InChIKeyDPBGWNOQXKBDCB-ZWRCDFLVSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate?
The IUPAC name of [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate (CID 71595257) is [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate.
What is the SMILES notation for [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate?
The canonical SMILES for [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC45OCCO5)C3CC[C@H]2C1.
What is the InChIKey of [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate?
The InChIKey is DPBGWNOQXKBDCB-ZWRCDFLVSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(24)27-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)25-12-13-26-23/h16-20H,4-14H2,1-3H3/t16-,17-,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate?
[(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate has a molecular weight of 376.54 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,10S,13S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-yl] acetate is sourced from PubChem (CID 71595257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).