(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

C28H38O3 — CID 139671708

IUPAC(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCc1ccc(C[C@]23CCC4(C[C@]2(O)CC[C@@H]2C3=CC[C@]3(C)CCC[C@@H]23)OCCO4)cc1
InChIInChI=1S/C28H38O3/c1-20-5-7-21(8-6-20)18-26-14-15-28(30-16-17-31-28)19-27(26,29)13-9-22-23-4-3-11-25(23,2)12-10-24(22)26/h5-8,10,22-23,29H,3-4,9,11-19H2,1-2H3/t22-,23-,25-,26-,27+/m0/s1
InChIKeyYXSAKMVXYAVFIY-MESUCIAJSA-N
MW422.61 g/mol
LogP5.73
Rot. Bonds2

About (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (PubChem CID 139671708) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.

Molecular Properties

Compound Name(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
PubChem CID139671708
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCc1ccc(C[C@]23CCC4(C[C@]2(O)CC[C@@H]2C3=CC[C@]3(C)CCC[C@@H]23)OCCO4)cc1
InChIInChI=1S/C28H38O3/c1-20-5-7-21(8-6-20)18-26-14-15-28(30-16-17-31-28)19-27(26,29)13-9-22-23-4-3-11-25(23,2)12-10-24(22)26/h5-8,10,22-23,29H,3-4,9,11-19H2,1-2H3/t22-,23-,25-,26-,27+/m0/s1
InChIKeyYXSAKMVXYAVFIY-MESUCIAJSA-N
XLogP5.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The IUPAC name of (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (CID 139671708) is (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.
What is the SMILES notation for (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The canonical SMILES for (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is Cc1ccc(C[C@]23CCC4(C[C@]2(O)CC[C@@H]2C3=CC[C@]3(C)CCC[C@@H]23)OCCO4)cc1.
What is the InChIKey of (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The InChIKey is YXSAKMVXYAVFIY-MESUCIAJSA-N. The full InChI is InChI=1S/C28H38O3/c1-20-5-7-21(8-6-20)18-26-14-15-28(30-16-17-31-28)19-27(26,29)13-9-22-23-4-3-11-25(23,2)12-10-24(22)26/h5-8,10,22-23,29H,3-4,9,11-19H2,1-2H3/t22-,23-,25-,26-,27+/m0/s1.
What are the key properties of (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
(5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol has a molecular weight of 422.61 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,10'S,13'S,14'S)-13'-methyl-10'-[(4-methylphenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is sourced from PubChem (CID 139671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).