CID 159779265

C116H198BBrMgNaO8 — CID 159779265

IUPAC—
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(=O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C4CCCC4)CC[C@@H]32)C1.[B].[Br-].[CH-]1CCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/2C29H50O2.C29H48O2.C24H40O2.C5H9.B.BrH.Mg.Na.H/c3*1-5-29(31)17-16-27(3)21(18-29)10-11-22-24-13-12-23(28(24,4)15-14-25(22)27)19(2)26(30)20-8-6-7-9-20;1-5-24(26)13-12-22(3)17(14-24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)22;1-2-4-5-3-1;;;;;/h2*19-26,30-31H,5-18H2,1-4H3;19-25,31H,5-18H2,1-4H3;15-21,26H,5-14H2,1-4H3;1H,2-5H2;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1/t19-,21-,22-,23+,24-,25-,26?,27-,28+,29-;19-,21-,22-,23+,24-,25-,26-,27-,28+,29-;19-,21-,22-,23+,24-,25-,27-,28+,29-;16-,17+,18+,19-,20+,21+,22+,23-,24+;;;;;;/m0001....../s1
InChIKeyFVRZASXGRYEQIV-XEATYGKGSA-M
MW1858.86 g/mol
LogP21.87
Rot. Bonds15

About CID 159779265

CID 159779265 (PubChem CID 159779265) has the molecular formula C116H198BBrMgNaO8 and a molecular weight of 1858.86 g/mol.

Molecular Properties

Compound NameCID 159779265
PubChem CID159779265
Molecular FormulaC116H198BBrMgNaO8
Molecular Weight1858.86 g/mol
Exact Mass1856.41
IUPAC Name—
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(=O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C4CCCC4)CC[C@@H]32)C1.[B].[Br-].[CH-]1CCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/2C29H50O2.C29H48O2.C24H40O2.C5H9.B.BrH.Mg.Na.H/c3*1-5-29(31)17-16-27(3)21(18-29)10-11-22-24-13-12-23(28(24,4)15-14-25(22)27)19(2)26(30)20-8-6-7-9-20;1-5-24(26)13-12-22(3)17(14-24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)22;1-2-4-5-3-1;;;;;/h2*19-26,30-31H,5-18H2,1-4H3;19-25,31H,5-18H2,1-4H3;15-21,26H,5-14H2,1-4H3;1H,2-5H2;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1/t19-,21-,22-,23+,24-,25-,26?,27-,28+,29-;19-,21-,22-,23+,24-,25-,26-,27-,28+,29-;19-,21-,22-,23+,24-,25-,27-,28+,29-;16-,17+,18+,19-,20+,21+,22+,23-,24+;;;;;;/m0001....../s1
InChIKeyFVRZASXGRYEQIV-XEATYGKGSA-M
XLogP21.87
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.86
LogP ≤ 521.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-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 171642816
(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-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]-1-(oxan-4-yl)propan-1-one
CID 163542864
(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-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 134455041
magnesium;benzene;(2S)-2-[(3S,5S,8R,9S,10S,13S,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]propanal;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1R,2S)-1-hydroxy-1-phenylpropan-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;bromide
CID 163847016
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-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 167251740
(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
2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 166065585
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 174288951
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3S,4E,6Z)-3-hydroxy-4-methyl-7-(methylideneamino)hepta-4,6-dien-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 167251669
(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
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol
CID 163666861

Frequently Asked Questions

What is the IUPAC name of CID 159779265?
The IUPAC name of CID 159779265 (CID 159779265) is not available.
What is the SMILES notation for CID 159779265?
The canonical SMILES for CID 159779265 is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(=O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(O)C4CCCC4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@H](O)C4CCCC4)CC[C@@H]32)C1.[B].[Br-].[CH-]1CCCC1.[H-].[Mg+2].[Na+].
What is the InChIKey of CID 159779265?
The InChIKey is FVRZASXGRYEQIV-XEATYGKGSA-M. The full InChI is InChI=1S/2C29H50O2.C29H48O2.C24H40O2.C5H9.B.BrH.Mg.Na.H/c3*1-5-29(31)17-16-27(3)21(18-29)10-11-22-24-13-12-23(28(24,4)15-14-25(22)27)19(2)26(30)20-8-6-7-9-20;1-5-24(26)13-12-22(3)17(14-24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)22;1-2-4-5-3-1;;;;;/h2*19-26,30-31H,5-18H2,1-4H3;19-25,31H,5-18H2,1-4H3;15-21,26H,5-14H2,1-4H3;1H,2-5H2;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1/t19-,21-,22-,23+,24-,25-,26?,27-,28+,29-;19-,21-,22-,23+,24-,25-,26-,27-,28+,29-;19-,21-,22-,23+,24-,25-,27-,28+,29-;16-,17+,18+,19-,20+,21+,22+,23-,24+;;;;;;/m0001....../s1.
What are the key properties of CID 159779265?
CID 159779265 has a molecular weight of 1858.86 g/mol, XLogP of 21.87, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159779265 is sourced from PubChem (CID 159779265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).