(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone

C27H45N5O9S — CID 158209292

About (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone

(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone (PubChem CID 158209292) has the molecular formula C27H45N5O9S and a molecular weight of 615.75 g/mol. Its IUPAC name is (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone.

Molecular Properties

• Compound Name: (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
• PubChem CID: 158209292
• Molecular Formula: C27H45N5O9S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.29
• IUPAC Name: (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
• SMILES: CC(C)[C@@H]1NC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C27H45N5O9S/c1-16(2)24-26(38)28-9-10-40-11-12-41-14-23(37)30-19(15-42)20(34)6-8-21(35)29-13-18(33)5-7-22(36)31-25(17(3)4)27(39)32-24/h16-17,19,24-25,42H,5-15H2,1-4H3,(H,28,38)(H,29,35)(H,30,37)(H,31,36)(H,32,39)/t19-,24-,25-/m0/s1
• InChIKey: SDOTVJXTCHHIOU-LQGLAIQGSA-N
• XLogP: -1.34
• TPSA: 198.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone?

The IUPAC name of (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone (CID 158209292) is (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone.

What is the SMILES notation for (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone?

The canonical SMILES for (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone is CC(C)[C@@H]1NC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone?

The InChIKey is SDOTVJXTCHHIOU-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H45N5O9S/c1-16(2)24-26(38)28-9-10-40-11-12-41-14-23(37)30-19(15-42)20(34)6-8-21(35)29-13-18(33)5-7-22(36)31-25(17(3)4)27(39)32-24/h16-17,19,24-25,42H,5-15H2,1-4H3,(H,28,38)(H,29,35)(H,30,37)(H,31,36)(H,32,39)/t19-,24-,25-/m0/s1.

What are the key properties of (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone?

(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone has a molecular weight of 615.75 g/mol, XLogP of -1.34, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone is sourced from PubChem (CID 158209292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).