3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol

C26H46O2 — CID 163454901

IUPAC3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol
SMILESCC(C)C(O)CO[C@H]1CCC2C3CC[C@H]4CC(C)(C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H46O2/c1-17(2)22(27)16-28-23-10-9-20-19-8-7-18-15-24(3,4)13-14-25(18,5)21(19)11-12-26(20,23)6/h17-23,27H,7-16H2,1-6H3/t18-,19?,20?,21?,22?,23-,25-,26-/m0/s1
InChIKeyBJPIIDKKOBVHEX-XQWLNERZSA-N
MW390.65 g/mol
LogP6.46
Rot. Bonds4

About 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol

3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol (PubChem CID 163454901) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol
PubChem CID163454901
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol
SMILESCC(C)C(O)CO[C@H]1CCC2C3CC[C@H]4CC(C)(C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H46O2/c1-17(2)22(27)16-28-23-10-9-20-19-8-7-18-15-24(3,4)13-14-25(18,5)21(19)11-12-26(20,23)6/h17-23,27H,7-16H2,1-6H3/t18-,19?,20?,21?,22?,23-,25-,26-/m0/s1
InChIKeyBJPIIDKKOBVHEX-XQWLNERZSA-N
XLogP6.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol with MolForge

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Related Compounds

(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
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
3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
CID 156740962
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
(5S,8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-4-(1-methylcyclohexyl)butan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 153422888
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15407917
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451606
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455113
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol?
The IUPAC name of 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol (CID 163454901) is 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol?
The canonical SMILES for 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol is CC(C)C(O)CO[C@H]1CCC2C3CC[C@H]4CC(C)(C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol?
The InChIKey is BJPIIDKKOBVHEX-XQWLNERZSA-N. The full InChI is InChI=1S/C26H46O2/c1-17(2)22(27)16-28-23-10-9-20-19-8-7-18-15-24(3,4)13-14-25(18,5)21(19)11-12-26(20,23)6/h17-23,27H,7-16H2,1-6H3/t18-,19?,20?,21?,22?,23-,25-,26-/m0/s1.
What are the key properties of 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol?
3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol has a molecular weight of 390.65 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol is sourced from PubChem (CID 163454901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).