(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 89135089) has the molecular formula C36H48N4O6S and a molecular weight of 664.90 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	89135089
Molecular Formula	C36H48N4O6S
Molecular Weight	664.90 g/mol
Exact Mass	664.33
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	C/C=C\C(=C)/C(=C\C)/O[C@@H]1C[C@H]2C(=O)N[C@@]3(C[C@H]3/C=C\CCCCC[C@@H](C(=O)N2C1)NC4=CC=CC=C4)C(=O)NS(=O)(=O)C5(CC5)C
InChI	InChI=1S/C36H48N4O6S/c1-5-15-25(3)31(6-2)46-28-22-30-32(41)38-36(34(43)39-47(44,45)35(4)20-21-35)23-26(36)16-11-8-7-9-14-19-29(33(42)40(30)24-28)37-27-17-12-10-13-18-27/h5-6,10-13,15-18,26,28-30,37H,3,7-9,14,19-24H2,1-2,4H3,(H,38,41)(H,39,43)/b15-5-,16-11-,31-6+/t26-,28-,29+,30+,36-/m1/s1
InChIKey	WDHZBDPIBHAHJP-FLUSUKLHSA-N
XLogP	6.30
TPSA	142.00 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	47
Complexity	1400

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 89135089) is (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C/C=C\C(=C)/C(=C\C)/O[C@@H]1C[C@H]2C(=O)N[C@@]3(C[C@H]3/C=C\CCCCC[C@@H](C(=O)N2C1)NC4=CC=CC=C4)C(=O)NS(=O)(=O)C5(CC5)C.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WDHZBDPIBHAHJP-FLUSUKLHSA-N. The full InChI is InChI=1S/C36H48N4O6S/c1-5-15-25(3)31(6-2)46-28-22-30-32(41)38-36(34(43)39-47(44,45)35(4)20-21-35)23-26(36)16-11-8-7-9-14-19-29(33(42)40(30)24-28)37-27-17-12-10-13-18-27/h5-6,10-13,15-18,26,28-30,37H,3,7-9,14,19-24H2,1-2,4H3,(H,38,41)(H,39,43)/b15-5-,16-11-,31-6+/t26-,28-,29+,30+,36-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 664.90 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 89135089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).