(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C40H54O6 — CID 14031630

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C40H54O6/c1-27(2)28-10-12-29(13-11-28)31-23-37(5)32(15-19-39(37,42)17-8-22-44-34-9-6-7-21-43-34)30-14-18-38(41)24-40(20-16-33(38)35(30)31)45-25-36(3,4)26-46-40/h10-13,30-32,34,41-42H,1,6-7,9,14-16,18-26H2,2-5H3/t30-,31+,32-,34?,37-,38+,39-/m0/s1
InChIKeyAJWPLJCATOZRRN-MMIDXWEZSA-N
MW630.87 g/mol
LogP7.29
Rot. Bonds4

About (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 14031630) has the molecular formula C40H54O6 and a molecular weight of 630.87 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID14031630
Molecular FormulaC40H54O6
Molecular Weight630.87 g/mol
Exact Mass630.39
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC=C(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C40H54O6/c1-27(2)28-10-12-29(13-11-28)31-23-37(5)32(15-19-39(37,42)17-8-22-44-34-9-6-7-21-43-34)30-14-18-38(41)24-40(20-16-33(38)35(30)31)45-25-36(3,4)26-46-40/h10-13,30-32,34,41-42H,1,6-7,9,14-16,18-26H2,2-5H3/t30-,31+,32-,34?,37-,38+,39-/m0/s1
InChIKeyAJWPLJCATOZRRN-MMIDXWEZSA-N
XLogP7.29
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 14031630) is (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C=C(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CCOC3CCCCO3)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is AJWPLJCATOZRRN-MMIDXWEZSA-N. The full InChI is InChI=1S/C40H54O6/c1-27(2)28-10-12-29(13-11-28)31-23-37(5)32(15-19-39(37,42)17-8-22-44-34-9-6-7-21-43-34)30-14-18-38(41)24-40(20-16-33(38)35(30)31)45-25-36(3,4)26-46-40/h10-13,30-32,34,41-42H,1,6-7,9,14-16,18-26H2,2-5H3/t30-,31+,32-,34?,37-,38+,39-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 630.87 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 14031630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).