(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

C30H46N4O2 — CID 163885126

IUPAC(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESC[C@H]1c2[nH]nc(N)c2C[C@@]2(C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)CC[C@]3(C(=O)NO)CC[C@]21C
InChIInChI=1S/C30H46N4O2/c1-17-19-9-10-29(6)22(27(19,4)15-18-23(17)32-33-24(18)31)8-7-20-21-16-26(2,3)11-13-30(21,25(35)34-36)14-12-28(20,29)5/h7,17,19,21-22,36H,8-16H2,1-6H3,(H,34,35)(H3,31,32,33)/t17-,19?,21?,22?,27+,28-,29-,30+/m1/s1
InChIKeyPWROISMXOJPEJB-GTSSRPSMSA-N
MW494.72 g/mol
LogP6.14
Rot. Bonds1

About (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (PubChem CID 163885126) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
PubChem CID163885126
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESC[C@H]1c2[nH]nc(N)c2C[C@@]2(C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)CC[C@]3(C(=O)NO)CC[C@]21C
InChIInChI=1S/C30H46N4O2/c1-17-19-9-10-29(6)22(27(19,4)15-18-23(17)32-33-24(18)31)8-7-20-21-16-26(2,3)11-13-30(21,25(35)34-36)14-12-28(20,29)5/h7,17,19,21-22,36H,8-16H2,1-6H3,(H,34,35)(H3,31,32,33)/t17-,19?,21?,22?,27+,28-,29-,30+/m1/s1
InChIKeyPWROISMXOJPEJB-GTSSRPSMSA-N
XLogP6.14
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide with MolForge

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Related Compounds

bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
CID 158665005
1-[(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone
CID 157272759
1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
CID 158071137
methyl (4aS,6aR,6aS,6bR,8aS,9S,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 66547103
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350
methyl (2S,3R,3aS,5aR,5bS,7aS,11aS,13aR,13bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,10,10,13b-pentamethyl-1,2,3,3a,4,5,6,7,8,9,11,11a,13,13a-tetradecahydrocyclopenta[a]chrysene-7a-carboxylate
CID 23247630
(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine
CID 71079007
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The IUPAC name of (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (CID 163885126) is (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is C[C@H]1c2[nH]nc(N)c2C[C@@]2(C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)CC[C@]3(C(=O)NO)CC[C@]21C.
What is the InChIKey of (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The InChIKey is PWROISMXOJPEJB-GTSSRPSMSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-17-19-9-10-29(6)22(27(19,4)15-18-23(17)32-33-24(18)31)8-7-20-21-16-26(2,3)11-13-30(21,25(35)34-36)14-12-28(20,29)5/h7,17,19,21-22,36H,8-16H2,1-6H3,(H,34,35)(H3,31,32,33)/t17-,19?,21?,22?,27+,28-,29-,30+/m1/s1.
What are the key properties of (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide has a molecular weight of 494.72 g/mol, XLogP of 6.14, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is sourced from PubChem (CID 163885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).