CID 172983162

C173H249BKMnN7NaO29S — CID 172983162

IUPAC—
SMILESC=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)OC)cc1.C=C(C)C(=O)NCCCNC(=O)c1ccc(C(=O)C/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](C(C)O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1.CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.NN.O=S(=O)=O.O=[Mn]=O.[B].[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C37H51N3O4.C21H34N2O.C21H34O2.C21H32O2.C21H30O2.C18H22O4.2C17H20O4.B.K.Mn.H4N2.Na.O3S.H2O.2O.H/c1-23(2)34(43)38-19-6-20-39-35(44)26-9-7-25(8-10-26)33(42)22-40-28-15-17-36(4)27(21-28)11-12-29-31-14-13-30(24(3)41)37(31,5)18-16-32(29)36;1-13(24)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3;3*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-13(2)16(19)7-5-4-6-8-17(20)14-9-11-15(12-10-14)18(21)22-3;2*1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21;;;;1-2;;1-4(2)3;;;;/h7-10,21,24,29-32,41H,1,6,11-20,22H2,2-5H3,(H,38,43)(H,39,44);12-13,16-19,24H,4-11,22H2,1-3H3;12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;9-12H,1,4-8H2,2-3H3;2*8-11H,1,3-7H2,2H3,(H,20,21);;;;1-2H2;;;1H2;;;/q;;;;;;;;;+1;;;+1;;;;;-1/p-1/b40-28+;23-15+;;;;;;;;;;;;;;;;/t24?,29-,30+,31-,32-,36-,37+;13?,16-,17+,18-,19-,20-,21+;13?,15?,16-,17+,18-,19-,20-,21+;13?,16-,17+,18-,19-,20-,21+;16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;/m00000............./s1
InChIKeyCTAVGSXSEKKHQX-AFYRHLDYSA-M
MW3050.82 g/mol
LogP26.10
Rot. Bonds41

About CID 172983162

CID 172983162 (PubChem CID 172983162) has the molecular formula C173H249BKMnN7NaO29S and a molecular weight of 3050.82 g/mol.

Molecular Properties

Compound NameCID 172983162
PubChem CID172983162
Molecular FormulaC173H249BKMnN7NaO29S
Molecular Weight3050.82 g/mol
Exact Mass3048.70
IUPAC Name—
SMILESC=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)OC)cc1.C=C(C)C(=O)NCCCNC(=O)c1ccc(C(=O)C/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](C(C)O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1.CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.NN.O=S(=O)=O.O=[Mn]=O.[B].[H-].[K+].[Na+].[OH-]
InChIInChI=1S/C37H51N3O4.C21H34N2O.C21H34O2.C21H32O2.C21H30O2.C18H22O4.2C17H20O4.B.K.Mn.H4N2.Na.O3S.H2O.2O.H/c1-23(2)34(43)38-19-6-20-39-35(44)26-9-7-25(8-10-26)33(42)22-40-28-15-17-36(4)27(21-28)11-12-29-31-14-13-30(24(3)41)37(31,5)18-16-32(29)36;1-13(24)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3;3*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-13(2)16(19)7-5-4-6-8-17(20)14-9-11-15(12-10-14)18(21)22-3;2*1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21;;;;1-2;;1-4(2)3;;;;/h7-10,21,24,29-32,41H,1,6,11-20,22H2,2-5H3,(H,38,43)(H,39,44);12-13,16-19,24H,4-11,22H2,1-3H3;12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;9-12H,1,4-8H2,2-3H3;2*8-11H,1,3-7H2,2H3,(H,20,21);;;;1-2H2;;;1H2;;;/q;;;;;;;;;+1;;;+1;;;;;-1/p-1/b40-28+;23-15+;;;;;;;;;;;;;;;;/t24?,29-,30+,31-,32-,36-,37+;13?,16-,17+,18-,19-,20-,21+;13?,15?,16-,17+,18-,19-,20-,21+;13?,16-,17+,18-,19-,20-,21+;16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;/m00000............./s1
InChIKeyCTAVGSXSEKKHQX-AFYRHLDYSA-M
XLogP26.10
TPSA649.08 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003050.82
LogP ≤ 526.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

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Related Compounds

lithium;(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;alumane;bis([(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-amino-3-methylbutanoate);[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate;dioxomanganese;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid;hydride;bis((10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
CID 158225783
4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid
CID 162875812
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl 4-methylbenzenesulfonate;(10R,13S)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S,16R)-17-ethylidene-16-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanesulfonate
CID 160992994
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
methyl (2R)-1-[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylate
CID 125360611
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hexanoic acid
CID 68659452

Frequently Asked Questions

What is the IUPAC name of CID 172983162?
The IUPAC name of CID 172983162 (CID 172983162) is not available.
What is the SMILES notation for CID 172983162?
The canonical SMILES for CID 172983162 is C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)O)cc1.C=C(C)C(=O)CCCCCC(=O)c1ccc(C(=O)OC)cc1.C=C(C)C(=O)NCCCNC(=O)c1ccc(C(=O)C/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](C(C)O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)cc1.CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/N)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.NN.O=S(=O)=O.O=[Mn]=O.[B].[H-].[K+].[Na+].[OH-].
What is the InChIKey of CID 172983162?
The InChIKey is CTAVGSXSEKKHQX-AFYRHLDYSA-M. The full InChI is InChI=1S/C37H51N3O4.C21H34N2O.C21H34O2.C21H32O2.C21H30O2.C18H22O4.2C17H20O4.B.K.Mn.H4N2.Na.O3S.H2O.2O.H/c1-23(2)34(43)38-19-6-20-39-35(44)26-9-7-25(8-10-26)33(42)22-40-28-15-17-36(4)27(21-28)11-12-29-31-14-13-30(24(3)41)37(31,5)18-16-32(29)36;1-13(24)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3;3*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-13(2)16(19)7-5-4-6-8-17(20)14-9-11-15(12-10-14)18(21)22-3;2*1-12(2)15(18)6-4-3-5-7-16(19)13-8-10-14(11-9-13)17(20)21;;;;1-2;;1-4(2)3;;;;/h7-10,21,24,29-32,41H,1,6,11-20,22H2,2-5H3,(H,38,43)(H,39,44);12-13,16-19,24H,4-11,22H2,1-3H3;12-13,15-19,22-23H,4-11H2,1-3H3;12-13,16-19,22H,4-11H2,1-3H3;12,16-19H,4-11H2,1-3H3;9-12H,1,4-8H2,2-3H3;2*8-11H,1,3-7H2,2H3,(H,20,21);;;;1-2H2;;;1H2;;;/q;;;;;;;;;+1;;;+1;;;;;-1/p-1/b40-28+;23-15+;;;;;;;;;;;;;;;;/t24?,29-,30+,31-,32-,36-,37+;13?,16-,17+,18-,19-,20-,21+;13?,15?,16-,17+,18-,19-,20-,21+;13?,16-,17+,18-,19-,20-,21+;16-,17+,18-,19-,20-,21+;;;;;;;;;;;;;/m00000............./s1.
What are the key properties of CID 172983162?
CID 172983162 has a molecular weight of 3050.82 g/mol, XLogP of 26.10, 41 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172983162 is sourced from PubChem (CID 172983162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).