(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

C23H34O5 — CID 134974331

IUPAC(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC1(C)COC2(CC[C@]3(O)C4=CC[C@]5(C)C(=O)CCC5C4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C23H34O5/c1-19(2)13-27-22(28-14-19)10-11-23(26)17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,25)12-22/h7,15-16,25-26H,4-6,8-14H2,1-3H3/t15?,16?,20-,21+,23-/m0/s1
InChIKeyGQGZPKUKTRPIJS-SCFCDDQPSA-N
MW390.52 g/mol
LogP3.13
Rot. Bonds

About (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (PubChem CID 134974331) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.

Molecular Properties

Compound Name(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
PubChem CID134974331
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC1(C)COC2(CC[C@]3(O)C4=CC[C@]5(C)C(=O)CCC5C4CC[C@@]3(O)C2)OC1
InChIInChI=1S/C23H34O5/c1-19(2)13-27-22(28-14-19)10-11-23(26)17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,25)12-22/h7,15-16,25-26H,4-6,8-14H2,1-3H3/t15?,16?,20-,21+,23-/m0/s1
InChIKeyGQGZPKUKTRPIJS-SCFCDDQPSA-N
XLogP3.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The IUPAC name of (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (CID 134974331) is (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.
What is the SMILES notation for (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The canonical SMILES for (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is CC1(C)COC2(CC[C@]3(O)C4=CC[C@]5(C)C(=O)CCC5C4CC[C@@]3(O)C2)OC1.
What is the InChIKey of (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The InChIKey is GQGZPKUKTRPIJS-SCFCDDQPSA-N. The full InChI is InChI=1S/C23H34O5/c1-19(2)13-27-22(28-14-19)10-11-23(26)17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,25)12-22/h7,15-16,25-26H,4-6,8-14H2,1-3H3/t15?,16?,20-,21+,23-/m0/s1.
What are the key properties of (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
(5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one has a molecular weight of 390.52 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S)-5,10-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is sourced from PubChem (CID 134974331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).