CID 165021677

C115H185BBrNa2O26 — CID 165021677

IUPAC—
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](Br)C(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CO.OC1CCCO1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C29H43BrO6.C29H44O6.C26H44O5.C26H40O5.C4H8O2.CH4O.B.2Na.H2O.H/c1-7-18-21-14-17(36-16(3)31)12-13-28(21,4)24-23(25(18)33)20-10-9-19(15(2)8-11-22(32)35-6)29(20,5)27(30)26(24)34;1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33;2*1-5-16-19-12-15(27)10-11-25(19,3)23-20(28)13-26(4)17(14(2)6-9-21(29)30)7-8-18(26)22(23)24(16)31;5-4-2-1-3-6-4;1-2;;;;;/h15,17-21,23-24,27H,7-14H2,1-6H3;16,18-22,25-26H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);14-19,22-23,27H,5-13H2,1-4H3,(H,29,30);4-5H,1-3H2;2H,1H3;;;;1H2;/q;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,27+,28+,29-;16-,18-,19-,20-,21?,22+,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;14-,15-,16-,17-,18?,19+,22?,23?,25+,26-;;;;;;;/m1111......./s1
InChIKeyIZMORDKXXJONBY-YXVOPYCISA-M
MW2120.41 g/mol
LogP12.57
Rot. Bonds22

About CID 165021677

CID 165021677 (PubChem CID 165021677) has the molecular formula C115H185BBrNa2O26 and a molecular weight of 2120.41 g/mol.

Molecular Properties

Compound NameCID 165021677
PubChem CID165021677
Molecular FormulaC115H185BBrNa2O26
Molecular Weight2120.41 g/mol
Exact Mass2118.22
IUPAC Name—
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](Br)C(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CO.OC1CCCO1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C29H43BrO6.C29H44O6.C26H44O5.C26H40O5.C4H8O2.CH4O.B.2Na.H2O.H/c1-7-18-21-14-17(36-16(3)31)12-13-28(21,4)24-23(25(18)33)20-10-9-19(15(2)8-11-22(32)35-6)29(20,5)27(30)26(24)34;1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33;2*1-5-16-19-12-15(27)10-11-25(19,3)23-20(28)13-26(4)17(14(2)6-9-21(29)30)7-8-18(26)22(23)24(16)31;5-4-2-1-3-6-4;1-2;;;;;/h15,17-21,23-24,27H,7-14H2,1-6H3;16,18-22,25-26H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);14-19,22-23,27H,5-13H2,1-4H3,(H,29,30);4-5H,1-3H2;2H,1H3;;;;1H2;/q;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,27+,28+,29-;16-,18-,19-,20-,21?,22+,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;14-,15-,16-,17-,18?,19+,22?,23?,25+,26-;;;;;;;/m1111......./s1
InChIKeyIZMORDKXXJONBY-YXVOPYCISA-M
XLogP12.57
TPSA442.83 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002120.41
LogP ≤ 512.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 164993856
CID 164993856
methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-12-bromo-6-ethyl-10,13-dimethyl-7,11-dioxo-2,3,4,5,6,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 164744305
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-dihydroxy-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 159196400
methyl 4-[(3R,5S,6R,8S,9S,10S,11S,13R,14S,17R)-3-acetyloxy-6-ethyl-11-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365073
(4R)-4-[(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 152898836
(4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 158031122
methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-6-ethyl-11-hydroxy-12-iodo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 164993857
methyl (4R)-4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365090
methyl 4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365091
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,11S,13R,14S,17R)-6-ethyl-3,7,11-trihydroxy-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]acetic acid
CID 162669876
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-7,12-dihydroxy-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 158325505

Frequently Asked Questions

What is the IUPAC name of CID 165021677?
The IUPAC name of CID 165021677 (CID 165021677) is not available.
What is the SMILES notation for CID 165021677?
The canonical SMILES for CID 165021677 is CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CC(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)[C@@H](Br)C(=O)C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CO.OC1CCCO1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 165021677?
The InChIKey is IZMORDKXXJONBY-YXVOPYCISA-M. The full InChI is InChI=1S/C29H43BrO6.C29H44O6.C26H44O5.C26H40O5.C4H8O2.CH4O.B.2Na.H2O.H/c1-7-18-21-14-17(36-16(3)31)12-13-28(21,4)24-23(25(18)33)20-10-9-19(15(2)8-11-22(32)35-6)29(20,5)27(30)26(24)34;1-7-19-22-14-18(35-17(3)30)12-13-28(22,4)26-23(31)15-29(5)20(16(2)8-11-24(32)34-6)9-10-21(29)25(26)27(19)33;2*1-5-16-19-12-15(27)10-11-25(19,3)23-20(28)13-26(4)17(14(2)6-9-21(29)30)7-8-18(26)22(23)24(16)31;5-4-2-1-3-6-4;1-2;;;;;/h15,17-21,23-24,27H,7-14H2,1-6H3;16,18-22,25-26H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);14-19,22-23,27H,5-13H2,1-4H3,(H,29,30);4-5H,1-3H2;2H,1H3;;;;1H2;/q;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,27+,28+,29-;16-,18-,19-,20-,21?,22+,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;14-,15-,16-,17-,18?,19+,22?,23?,25+,26-;;;;;;;/m1111......./s1.
What are the key properties of CID 165021677?
CID 165021677 has a molecular weight of 2120.41 g/mol, XLogP of 12.57, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165021677 is sourced from PubChem (CID 165021677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).