3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one

C35H51N3O3 — CID 71065998

IUPAC3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)C2CCOC2=O)C1
InChIInChI=1S/C35H51N3O3/c1-31(2)16-21-19(22(17-31)27(39)20-12-15-41-30(20)40)10-13-34(6)24(21)8-9-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-14-35(26,34)7/h8,19-22,25-26H,9-18H2,1-7H3,(H3,36,37,38)/t19-,20?,21?,22+,25?,26?,33-,34+,35+/m0/s1
InChIKeyUXFGAICCNZJDRE-OJGJEROCSA-N
MW561.81 g/mol
LogP6.80
Rot. Bonds2

About 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one

3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one (PubChem CID 71065998) has the molecular formula C35H51N3O3 and a molecular weight of 561.81 g/mol. Its IUPAC name is 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one
PubChem CID71065998
Molecular FormulaC35H51N3O3
Molecular Weight561.81 g/mol
Exact Mass561.39
IUPAC Name3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)C2CCOC2=O)C1
InChIInChI=1S/C35H51N3O3/c1-31(2)16-21-19(22(17-31)27(39)20-12-15-41-30(20)40)10-13-34(6)24(21)8-9-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-14-35(26,34)7/h8,19-22,25-26H,9-18H2,1-7H3,(H3,36,37,38)/t19-,20?,21?,22+,25?,26?,33-,34+,35+/m0/s1
InChIKeyUXFGAICCNZJDRE-OJGJEROCSA-N
XLogP6.80
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one with MolForge

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Related Compounds

(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide
CID 71065961
ethyl 3-[(1R,2S,5S,6R,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-6-yl]-3-oxopropanoate;hydrochloride
CID 71065939
5-[(1R,2S,5S,6R,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-6-yl]-3H-1,3,4-thiadiazol-2-one
CID 71066066
(6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066042
(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066087
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
(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066037
(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid
CID 89242917
(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
(1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-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-6-carboxylic acid
CID 71066065
(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
CID 71066047
(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-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-6-carboxylic acid
CID 71065989

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one?
The IUPAC name of 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one (CID 71065998) is 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one.
What is the SMILES notation for 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one?
The canonical SMILES for 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one is CC1(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)C2CCOC2=O)C1.
What is the InChIKey of 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one?
The InChIKey is UXFGAICCNZJDRE-OJGJEROCSA-N. The full InChI is InChI=1S/C35H51N3O3/c1-31(2)16-21-19(22(17-31)27(39)20-12-15-41-30(20)40)10-13-34(6)24(21)8-9-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-14-35(26,34)7/h8,19-22,25-26H,9-18H2,1-7H3,(H3,36,37,38)/t19-,20?,21?,22+,25?,26?,33-,34+,35+/m0/s1.
What are the key properties of 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one?
3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one has a molecular weight of 561.81 g/mol, XLogP of 6.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5S,6R,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-6-carbonyl]oxolan-2-one is sourced from PubChem (CID 71065998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).