(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H38O3 — CID 67225473

IUPAC(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(C)C=C4CC(O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C25H38O3/c1-15-11-17-13-18(26)5-7-24(17,3)19-6-8-25(4)20(22(15)19)12-16(2)23(25)21-14-27-9-10-28-21/h11,15,18-22,26H,5-10,12-14H2,1-4H3/t15?,18?,19-,20+,21?,22-,24+,25+/m1/s1
InChIKeyJTMAYNZJVKDWSY-SVDSBFQBSA-N
MW386.58 g/mol
LogP4.90
Rot. Bonds1

About (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67225473) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67225473
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(C)C=C4CC(O)CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C25H38O3/c1-15-11-17-13-18(26)5-7-24(17,3)19-6-8-25(4)20(22(15)19)12-16(2)23(25)21-14-27-9-10-28-21/h11,15,18-22,26H,5-10,12-14H2,1-4H3/t15?,18?,19-,20+,21?,22-,24+,25+/m1/s1
InChIKeyJTMAYNZJVKDWSY-SVDSBFQBSA-N
XLogP4.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.90
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)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67225473) is (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1=C(C2COCCO2)[C@@]2(C)CC[C@@H]3[C@@H](C(C)C=C4CC(O)CC[C@@]43C)[C@@H]2C1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is JTMAYNZJVKDWSY-SVDSBFQBSA-N. The full InChI is InChI=1S/C25H38O3/c1-15-11-17-13-18(26)5-7-24(17,3)19-6-8-25(4)20(22(15)19)12-16(2)23(25)21-14-27-9-10-28-21/h11,15,18-22,26H,5-10,12-14H2,1-4H3/t15?,18?,19-,20+,21?,22-,24+,25+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(1,4-dioxan-2-yl)-7,10,13,16-tetramethyl-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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 386.58 g/mol, XLogP of 4.90, 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)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67225473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).