methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate

C29H50O3 — CID 167490669

IUPACmethyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@@H]2C(C)CCCC(=O)OC)C1
InChIInChI=1S/C29H50O3/c1-7-29(31)16-15-27(4)21(18-29)11-12-22-23(27)13-14-28(5)24(22)17-20(3)26(28)19(2)9-8-10-25(30)32-6/h19-24,26,31H,7-18H2,1-6H3/t19?,20-,21+,22-,23+,24+,26+,27+,28+,29+/m1/s1
InChIKeyFQLOSAZNQZJKMU-FZKAWTAOSA-N
MW446.72 g/mol
LogP7.01
Rot. Bonds6

About methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate

methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate (PubChem CID 167490669) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate.

Molecular Properties

Compound Namemethyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
PubChem CID167490669
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Namemethyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@@H]2C(C)CCCC(=O)OC)C1
InChIInChI=1S/C29H50O3/c1-7-29(31)16-15-27(4)21(18-29)11-12-22-23(27)13-14-28(5)24(22)17-20(3)26(28)19(2)9-8-10-25(30)32-6/h19-24,26,31H,7-18H2,1-6H3/t19?,20-,21+,22-,23+,24+,26+,27+,28+,29+/m1/s1
InChIKeyFQLOSAZNQZJKMU-FZKAWTAOSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane
CID 158859087
(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 148919156
(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490449
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-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;molecular hydrogen;propane
CID 172574902
1-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490533
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
methyl 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
(3S,5S,8S,9S,10S,13R,14S,16R)-3-ethyl-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167489957
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid
CID 154092910
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate?
The IUPAC name of methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate (CID 167490669) is methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate.
What is the SMILES notation for methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate?
The canonical SMILES for methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@@H]2C(C)CCCC(=O)OC)C1.
What is the InChIKey of methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate?
The InChIKey is FQLOSAZNQZJKMU-FZKAWTAOSA-N. The full InChI is InChI=1S/C29H50O3/c1-7-29(31)16-15-27(4)21(18-29)11-12-22-23(27)13-14-28(5)24(22)17-20(3)26(28)19(2)9-8-10-25(30)32-6/h19-24,26,31H,7-18H2,1-6H3/t19?,20-,21+,22-,23+,24+,26+,27+,28+,29+/m1/s1.
What are the key properties of methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate?
methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate has a molecular weight of 446.72 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate is sourced from PubChem (CID 167490669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).