(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

About (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

(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 (PubChem CID 158452031) has the molecular formula C32H51N3O2 and a molecular weight of 509.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	158452031
Molecular Formula	C32H51N3O2
Molecular Weight	509.78 g/mol
Exact Mass	509.40
IUPAC Name	(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
SMILES	C.CC1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1C
InChI	InChI=1S/C31H47N3O2.CH4/c1-17-10-13-31(26(35)36)15-14-29(6)20(23(31)18(17)2)8-9-22-28(5)16-19-24(33-34-25(19)32)27(3,4)21(28)11-12-30(22,29)7;/h8,17-18,21-23H,9-16H2,1-7H3,(H,35,36)(H3,32,33,34);1H4/t17?,18?,21?,22?,23?,28-,29+,30+,31-;/m0./s1
InChIKey	HECPRZYEIHJQCM-MQTPIUFHSA-N
XLogP	7.38
TPSA	92.00 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.78
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1C.

What is the InChIKey of (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?

The InChIKey is HECPRZYEIHJQCM-MQTPIUFHSA-N. The full InChI is InChI=1S/C31H47N3O2.CH4/c1-17-10-13-31(26(35)36)15-14-29(6)20(23(31)18(17)2)8-9-22-28(5)16-19-24(33-34-25(19)32)27(3,4)21(28)11-12-30(22,29)7;/h8,17-18,21-23H,9-16H2,1-7H3,(H,35,36)(H3,32,33,34);1H4/t17?,18?,21?,22?,23?,28-,29+,30+,31-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 509.78 g/mol, XLogP of 7.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158452031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).