CID 91104326

C43H71B60N4O7 — CID 91104326

IUPAC—
SMILESCNC(CCCCNC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)NC(C(=O)N(C)Cc1ccccc1B(O)O)C(C)O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C43H71BN4O7.B30.B29/c1-27(33-17-18-34-32-16-15-30-25-31(50)20-22-42(30,3)35(32)21-23-43(33,34)4)14-19-38(51)46-24-10-9-13-37(45-5)40(52)47-39(28(2)49)41(53)48(6)26-29-11-7-8-12-36(29)44(54)55;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h7-8,11-12,27-28,30-35,37,39,45,49-50,54-55H,9-10,13-26H2,1-6H3,(H,46,51)(H,47,52);;/t27?,28?,30-,31-,32?,33?,34?,35?,37?,39?,42+,43-;;/m0../s1
InChIKeyZMVMNQROMGFFRP-LHYXWBMWSA-N
MW1404.78 g/mol
LogP-18.97
Rot. Bonds43

About CID 91104326

CID 91104326 (PubChem CID 91104326) has the molecular formula C43H71B60N4O7 and a molecular weight of 1404.78 g/mol.

Molecular Properties

Compound NameCID 91104326
PubChem CID91104326
Molecular FormulaC43H71B60N4O7
Molecular Weight1404.78 g/mol
Exact Mass1416.09
IUPAC Name—
SMILESCNC(CCCCNC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)NC(C(=O)N(C)Cc1ccccc1B(O)O)C(C)O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C43H71BN4O7.B30.B29/c1-27(33-17-18-34-32-16-15-30-25-31(50)20-22-42(30,3)35(32)21-23-43(33,34)4)14-19-38(51)46-24-10-9-13-37(45-5)40(52)47-39(28(2)49)41(53)48(6)26-29-11-7-8-12-36(29)44(54)55;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h7-8,11-12,27-28,30-35,37,39,45,49-50,54-55H,9-10,13-26H2,1-6H3,(H,46,51)(H,47,52);;/t27?,28?,30-,31-,32?,33?,34?,35?,37?,39?,42+,43-;;/m0../s1
InChIKeyZMVMNQROMGFFRP-LHYXWBMWSA-N
XLogP-18.97
TPSA171.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.78
LogP ≤ 5-18.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[6-amino-2-(methylamino)hexanoyl]amino]-6-[(4-boronophenyl)sulfonylamino]hexanoic acid;6-[(4-boronophenyl)sulfonylamino]-2-[[6-[[4-carboxy-4-[4-[(3S,5S,10R,13S)-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]pentanoylamino]butanoyl]amino]-2-(methylamino)hexanoyl]amino]hexanoic acid
CID 91339049
[1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-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]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
CID 59641615
5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-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]pentanoylamino]-5-oxopentanoic acid
CID 59881220
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,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]pentanoyl]amino]ethanesulfonic acid
CID 124914663
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 71464043
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-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]pentanoylamino]acetic acid
CID 10433018
[3-[[5-[[6-amino-2-(methylamino)hexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-5-nitrophenyl]boronic acid;6-[(3-borono-5-nitrobenzoyl)amino]-2-[[6-[[4-carboxy-4-[4-[(10R,13S)-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]pentanoylamino]butanoyl]amino]-2-(methylamino)hexanoyl]amino]hexanoic acid
CID 90936266
Taurolithocholic acid sodium salt
CID 6331437
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
CID 54608445
3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid
CID 174210129
(4R)-4-[(3R,5R,10S,13R,17R)-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]-N-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]pentanamide
CID 3037878

Frequently Asked Questions

What is the IUPAC name of CID 91104326?
The IUPAC name of CID 91104326 (CID 91104326) is not available.
What is the SMILES notation for CID 91104326?
The canonical SMILES for CID 91104326 is CNC(CCCCNC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)NC(C(=O)N(C)Cc1ccccc1B(O)O)C(C)O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 91104326?
The InChIKey is ZMVMNQROMGFFRP-LHYXWBMWSA-N. The full InChI is InChI=1S/C43H71BN4O7.B30.B29/c1-27(33-17-18-34-32-16-15-30-25-31(50)20-22-42(30,3)35(32)21-23-43(33,34)4)14-19-38(51)46-24-10-9-13-37(45-5)40(52)47-39(28(2)49)41(53)48(6)26-29-11-7-8-12-36(29)44(54)55;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15/h7-8,11-12,27-28,30-35,37,39,45,49-50,54-55H,9-10,13-26H2,1-6H3,(H,46,51)(H,47,52);;/t27?,28?,30-,31-,32?,33?,34?,35?,37?,39?,42+,43-;;/m0../s1.
What are the key properties of CID 91104326?
CID 91104326 has a molecular weight of 1404.78 g/mol, XLogP of -18.97, 43 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91104326 is sourced from PubChem (CID 91104326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).