CID 164993856

C117H201BINa2O24 — CID 164993856

IUPAC—
SMILESC.C.C.C.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](I)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.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.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C29H45IO6.C29H48O6.C29H46O6.C26H44O5.4CH4.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;2*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;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;;;;;;;;;/h15,17-21,23-24,26-27,34H,7-14H2,1-6H3;16,18-23,25-27,31,33H,7-15H2,1-6H3;16,18-23,25-26,31H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);4*1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,27?,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;;;;;;;;;/m1111........./s1
InChIKeyUBDVLNAHMRQVDO-PZOZPFPYSA-M
MW2175.57 g/mol
LogP15.25
Rot. Bonds23

About CID 164993856

CID 164993856 (PubChem CID 164993856) has the molecular formula C117H201BINa2O24 and a molecular weight of 2175.57 g/mol.

Molecular Properties

Compound NameCID 164993856
PubChem CID164993856
Molecular FormulaC117H201BINa2O24
Molecular Weight2175.57 g/mol
Exact Mass2174.34
IUPAC Name—
SMILESC.C.C.C.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](I)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.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.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C29H45IO6.C29H48O6.C29H46O6.C26H44O5.4CH4.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;2*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;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;;;;;;;;;/h15,17-21,23-24,26-27,34H,7-14H2,1-6H3;16,18-23,25-27,31,33H,7-15H2,1-6H3;16,18-23,25-26,31H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);4*1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,27?,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;;;;;;;;;/m1111........./s1
InChIKeyUBDVLNAHMRQVDO-PZOZPFPYSA-M
XLogP15.25
TPSA400.85 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002175.57
LogP ≤ 515.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 165021677
CID 165021677
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 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
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
(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,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
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
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
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

Frequently Asked Questions

What is the IUPAC name of CID 164993856?
The IUPAC name of CID 164993856 (CID 164993856) is not available.
What is the SMILES notation for CID 164993856?
The canonical SMILES for CID 164993856 is C.C.C.C.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](I)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.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.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 164993856?
The InChIKey is UBDVLNAHMRQVDO-PZOZPFPYSA-M. The full InChI is InChI=1S/C29H45IO6.C29H48O6.C29H46O6.C26H44O5.4CH4.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;2*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;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;;;;;;;;;/h15,17-21,23-24,26-27,34H,7-14H2,1-6H3;16,18-23,25-27,31,33H,7-15H2,1-6H3;16,18-23,25-26,31H,7-15H2,1-6H3;14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);4*1H4;;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1/t15-,17-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,27?,28+,29-;16-,18-,19-,20-,21?,22+,23?,25?,26?,28+,29-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;;;;;;;;;/m1111........./s1.
What are the key properties of CID 164993856?
CID 164993856 has a molecular weight of 2175.57 g/mol, XLogP of 15.25, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164993856 is sourced from PubChem (CID 164993856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).