CID 172986692

C167H233N15O22 — CID 172986692

IUPAC—
SMILESCC(=O)OCC(=O)ON=C(N)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(=O)OCc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1.CC1(C)CC[C@]2(/C(N)=N/O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@]43C)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H49N3O6.C35H47N3O5.C33H45N3O4.C33H43N3O4.C31H45N3O3.2H2/c1-20(39)42-19-26(41)43-38-29(36)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-37-44-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;1-20(39)41-19-26-37-29(38-42-26)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-36-43-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;2*1-28(2)11-13-33(27-35-24(18-37)40-36-27)14-12-32(7)25(19(33)16-28)21(38)15-23-30(5)17-20(34-8)26(39)29(3,4)22(30)9-10-31(23,32)6;1-26(2)10-12-31(25(32)34-36)13-11-30(7)23(19(31)16-26)20(35)14-22-28(5)15-18-17-33-37-24(18)27(3,4)21(28)8-9-29(22,30)6;;/h15,18,22,24,27H,9-14,16-17,19H2,1-8H3,(H2,36,38);15,18,22,24,27H,9-14,16-17,19H2,1-8H3;15,19,22,25,37,39H,9-14,16-18H2,1-7H3;15,17,19,22,25,37H,9-14,16,18H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);2*1H/t2*22-,24-,27-,32-,33+,34+,35-;2*19-,22-,25-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;/m00000../s1/i;;;;;2*1+2T
InChIKeyWAEXEMAXOYDHFN-WWCPDBMUSA-N
MW2810.82 g/mol
LogP33.50
Rot. Bonds12

About CID 172986692

CID 172986692 (PubChem CID 172986692) has the molecular formula C167H233N15O22 and a molecular weight of 2810.82 g/mol.

Molecular Properties

Compound NameCID 172986692
PubChem CID172986692
Molecular FormulaC167H233N15O22
Molecular Weight2810.82 g/mol
Exact Mass2808.79
IUPAC Name—
SMILESCC(=O)OCC(=O)ON=C(N)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(=O)OCc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1.CC1(C)CC[C@]2(/C(N)=N/O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@]43C)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C35H49N3O6.C35H47N3O5.C33H45N3O4.C33H43N3O4.C31H45N3O3.2H2/c1-20(39)42-19-26(41)43-38-29(36)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-37-44-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;1-20(39)41-19-26-37-29(38-42-26)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-36-43-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;2*1-28(2)11-13-33(27-35-24(18-37)40-36-27)14-12-32(7)25(19(33)16-28)21(38)15-23-30(5)17-20(34-8)26(39)29(3,4)22(30)9-10-31(23,32)6;1-26(2)10-12-31(25(32)34-36)13-11-30(7)23(19(31)16-26)20(35)14-22-28(5)15-18-17-33-37-24(18)27(3,4)21(28)8-9-29(22,30)6;;/h15,18,22,24,27H,9-14,16-17,19H2,1-8H3,(H2,36,38);15,18,22,24,27H,9-14,16-17,19H2,1-8H3;15,19,22,25,37,39H,9-14,16-18H2,1-7H3;15,17,19,22,25,37H,9-14,16,18H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);2*1H/t2*22-,24-,27-,32-,33+,34+,35-;2*19-,22-,25-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;/m00000../s1/i;;;;;2*1+2T
InChIKeyWAEXEMAXOYDHFN-WWCPDBMUSA-N
XLogP33.50
TPSA542.57 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds12
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002810.82
LogP ≤ 533.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

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Related Compounds

CID 172960501
CID 172960501
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
[[amino-[(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methylidene]amino] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158500055
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 155791565
tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 155791568
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
(1S,2R,5S,10S,11R,15S,22R)-22-(acetyloxymethyl)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 126733253
[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 155791551
(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791512
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-8a-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 155791524

Frequently Asked Questions

What is the IUPAC name of CID 172986692?
The IUPAC name of CID 172986692 (CID 172986692) is not available.
What is the SMILES notation for CID 172986692?
The canonical SMILES for CID 172986692 is CC(=O)OCC(=O)ON=C(N)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(=O)OCc1nc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)no1.CC1(C)CC[C@]2(/C(N)=N/O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@]43C)[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5noc(CO)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of CID 172986692?
The InChIKey is WAEXEMAXOYDHFN-WWCPDBMUSA-N. The full InChI is InChI=1S/C35H49N3O6.C35H47N3O5.C33H45N3O4.C33H43N3O4.C31H45N3O3.2H2/c1-20(39)42-19-26(41)43-38-29(36)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-37-44-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;1-20(39)41-19-26-37-29(38-42-26)35-13-11-30(2,3)17-22(35)27-23(40)15-25-32(6)16-21-18-36-43-28(21)31(4,5)24(32)9-10-33(25,7)34(27,8)12-14-35;2*1-28(2)11-13-33(27-35-24(18-37)40-36-27)14-12-32(7)25(19(33)16-28)21(38)15-23-30(5)17-20(34-8)26(39)29(3,4)22(30)9-10-31(23,32)6;1-26(2)10-12-31(25(32)34-36)13-11-30(7)23(19(31)16-26)20(35)14-22-28(5)15-18-17-33-37-24(18)27(3,4)21(28)8-9-29(22,30)6;;/h15,18,22,24,27H,9-14,16-17,19H2,1-8H3,(H2,36,38);15,18,22,24,27H,9-14,16-17,19H2,1-8H3;15,19,22,25,37,39H,9-14,16-18H2,1-7H3;15,17,19,22,25,37H,9-14,16,18H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);2*1H/t2*22-,24-,27-,32-,33+,34+,35-;2*19-,22-,25-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;/m00000../s1/i;;;;;2*1+2T.
What are the key properties of CID 172986692?
CID 172986692 has a molecular weight of 2810.82 g/mol, XLogP of 33.50, 12 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172986692 is sourced from PubChem (CID 172986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).