(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H36O3 — CID 67225350

IUPAC(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4COCCO4)=CC[C@H]3[C@H]12
InChIInChI=1S/C24H36O3/c1-15-12-16-13-17(25)6-8-23(16,2)20-7-9-24(3)18(4-5-19(24)22(15)20)21-14-26-10-11-27-21/h4,12,15,17,19-22,25H,5-11,13-14H2,1-3H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1
InChIKeyMDVOCHHVUWJQAY-WBUIXSSUSA-N
MW372.55 g/mol
LogP4.51
Rot. Bonds1

About (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67225350) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67225350
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4COCCO4)=CC[C@H]3[C@H]12
InChIInChI=1S/C24H36O3/c1-15-12-16-13-17(25)6-8-23(16,2)20-7-9-24(3)18(4-5-19(24)22(15)20)21-14-26-10-11-27-21/h4,12,15,17,19-22,25H,5-11,13-14H2,1-3H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1
InChIKeyMDVOCHHVUWJQAY-WBUIXSSUSA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67225350) is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4COCCO4)=CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MDVOCHHVUWJQAY-WBUIXSSUSA-N. The full InChI is InChI=1S/C24H36O3/c1-15-12-16-13-17(25)6-8-23(16,2)20-7-9-24(3)18(4-5-19(24)22(15)20)21-14-26-10-11-27-21/h4,12,15,17,19-22,25H,5-11,13-14H2,1-3H3/t15?,17?,19-,20+,21?,22-,23-,24+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 372.55 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67225350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).