(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

C29H40O4 — CID 71519593

IUPAC(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccccc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1
InChIInChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1
InChIKeyZBGUXRMNDNGNTP-NOPNAMQRSA-N
MW452.64 g/mol
LogP6.15
Rot. Bonds2

About (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (PubChem CID 71519593) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.

Molecular Properties

Compound Name(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
PubChem CID71519593
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccccc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1
InChIInChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1
InChIKeyZBGUXRMNDNGNTP-NOPNAMQRSA-N
XLogP6.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The IUPAC name of (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (CID 71519593) is (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.
What is the SMILES notation for (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The canonical SMILES for (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is C=C(c1ccccc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1.
What is the InChIKey of (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The InChIKey is ZBGUXRMNDNGNTP-NOPNAMQRSA-N. The full InChI is InChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1.
What are the key properties of (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
(5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol has a molecular weight of 452.64 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is sourced from PubChem (CID 71519593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).