(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H46O3 — CID 155082564

IUPAC(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46O3/c1-22(2,27)17-29-15-18-7-8-20-19-9-11-23(3)16-24(4,28)13-14-26(23,6)21(19)10-12-25(18,20)5/h18-21,27-28H,7-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25-,26-/m1/s1
InChIKeyDIKAJAGDKJKJHE-VCFVCKICSA-N
MW406.65 g/mol
LogP5.57
Rot. Bonds4

About (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155082564) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID155082564
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46O3/c1-22(2,27)17-29-15-18-7-8-20-19-9-11-23(3)16-24(4,28)13-14-26(23,6)21(19)10-12-25(18,20)5/h18-21,27-28H,7-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25-,26-/m1/s1
InChIKeyDIKAJAGDKJKJHE-VCFVCKICSA-N
XLogP5.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71510504
CID 161492346
CID 161492346
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(N-methylanilino)ethanone
CID 142612816
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
17-(2-hydroxy-2-methylpropoxy)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123387042
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
(3S,5S,10S,13S,17S)-17-[(1S)-1-(2-hydroxy-2-methylpropoxy)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434222
2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065398
(5S,10R,13S)-17-(1,1-dihydroxyethyl)-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162753519
ethane;3-ethyl-5,10,13-trimethyl-17-(2-methylprop-2-enyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 142566751
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155082564) is (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DIKAJAGDKJKJHE-VCFVCKICSA-N. The full InChI is InChI=1S/C26H46O3/c1-22(2,27)17-29-15-18-7-8-20-19-9-11-23(3)16-24(4,28)13-14-26(23,6)21(19)10-12-25(18,20)5/h18-21,27-28H,7-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25-,26-/m1/s1.
What are the key properties of (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 406.65 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155082564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).