CID 172960501

C130H214F6N12O12 — CID 172960501

IUPAC—
SMILESCC1(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.CC1(C)CC[C@]2(c3noc(C(F)F)n3)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].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[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(C(F)F)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(C(F)F)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[H][3H]
InChIInChI=1S/2C33H43F2N3O3.C33H41F2N3O3.C31H45N3O3.21H2/c1-28(2)10-12-33(27-37-26(25(34)35)41-38-27)13-11-32(7)23(19(33)16-28)20(39)14-22-30(5)15-18-17-36-40-24(18)29(3,4)21(30)8-9-31(22,32)6;2*1-28(2)11-13-33(27-37-26(25(34)35)41-38-27)14-12-32(7)23(18(33)16-28)20(39)15-22-30(5)17-19(36-8)24(40)29(3,4)21(30)9-10-31(22,32)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;;;;;;;;;;;;;;;;;;;;;/h14,17,19,21,23,25H,8-13,15-16H2,1-7H3;15,18,21,23,25,40H,9-14,16-17H2,1-7H3;15,17-18,21,23,25H,9-14,16H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);21*1H/t19-,21-,23-,30-,31+,32+,33-;2*18-,21-,23-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;;;;;;;;;;;;;;;;;;;;/m0000...................../s1/i;;;;20*1+2T;1+2
InChIKeyPUHPQSJXOLMTME-DIKPOVMHSA-N
MW2333.53 g/mol
LogP35.89
Rot. Bonds7

About CID 172960501

CID 172960501 (PubChem CID 172960501) has the molecular formula C130H214F6N12O12 and a molecular weight of 2333.53 g/mol.

Molecular Properties

Compound NameCID 172960501
PubChem CID172960501
Molecular FormulaC130H214F6N12O12
Molecular Weight2333.53 g/mol
Exact Mass2331.98
IUPAC Name—
SMILESCC1(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.CC1(C)CC[C@]2(c3noc(C(F)F)n3)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].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[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(C(F)F)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(C(F)F)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[H][3H]
InChIInChI=1S/2C33H43F2N3O3.C33H41F2N3O3.C31H45N3O3.21H2/c1-28(2)10-12-33(27-37-26(25(34)35)41-38-27)13-11-32(7)23(19(33)16-28)20(39)14-22-30(5)15-18-17-36-40-24(18)29(3,4)21(30)8-9-31(22,32)6;2*1-28(2)11-13-33(27-37-26(25(34)35)41-38-27)14-12-32(7)23(18(33)16-28)20(39)15-22-30(5)17-19(36-8)24(40)29(3,4)21(30)9-10-31(22,32)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;;;;;;;;;;;;;;;;;;;;;/h14,17,19,21,23,25H,8-13,15-16H2,1-7H3;15,18,21,23,25,40H,9-14,16-17H2,1-7H3;15,17-18,21,23,25H,9-14,16H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);21*1H/t19-,21-,23-,30-,31+,32+,33-;2*18-,21-,23-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;;;;;;;;;;;;;;;;;;;;/m0000...................../s1/i;;;;20*1+2T;1+2
InChIKeyPUHPQSJXOLMTME-DIKPOVMHSA-N
XLogP35.89
TPSA341.73 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002333.53
LogP ≤ 535.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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Related Compounds

CID 172986692
CID 172986692
(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-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
(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
(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
(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
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
[[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
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-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 155791510
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide
CID 123382653
(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 172960501?
The IUPAC name of CID 172960501 (CID 172960501) is not available.
What is the SMILES notation for CID 172960501?
The canonical SMILES for CID 172960501 is 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.CC1(C)CC[C@]2(c3noc(C(F)F)n3)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].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[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(C(F)F)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(C(F)F)n5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[H][3H].
What is the InChIKey of CID 172960501?
The InChIKey is PUHPQSJXOLMTME-DIKPOVMHSA-N. The full InChI is InChI=1S/2C33H43F2N3O3.C33H41F2N3O3.C31H45N3O3.21H2/c1-28(2)10-12-33(27-37-26(25(34)35)41-38-27)13-11-32(7)23(19(33)16-28)20(39)14-22-30(5)15-18-17-36-40-24(18)29(3,4)21(30)8-9-31(22,32)6;2*1-28(2)11-13-33(27-37-26(25(34)35)41-38-27)14-12-32(7)23(18(33)16-28)20(39)15-22-30(5)17-19(36-8)24(40)29(3,4)21(30)9-10-31(22,32)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;;;;;;;;;;;;;;;;;;;;;/h14,17,19,21,23,25H,8-13,15-16H2,1-7H3;15,18,21,23,25,40H,9-14,16-17H2,1-7H3;15,17-18,21,23,25H,9-14,16H2,1-7H3;14,17,19,21,23,36H,8-13,15-16H2,1-7H3,(H2,32,34);21*1H/t19-,21-,23-,30-,31+,32+,33-;2*18-,21-,23-,30-,31+,32+,33-;19-,21-,23-,28-,29+,30+,31-;;;;;;;;;;;;;;;;;;;;;/m0000...................../s1/i;;;;20*1+2T;1+2.
What are the key properties of CID 172960501?
CID 172960501 has a molecular weight of 2333.53 g/mol, XLogP of 35.89, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172960501 is sourced from PubChem (CID 172960501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).