(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

C32H44N4O4S — CID 71082130

IUPAC(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCCCCCCCc1c2n3c4cc(ccc14)C(=O)NS(=O)(=O)CCCN(C)CCN(C)[C@@H](COc1ccccc1-2)C3
InChIInChI=1S/C32H44N4O4S/c1-4-5-6-7-8-12-27-26-16-15-24-21-29(26)36-22-25(23-40-30-14-10-9-13-28(30)31(27)36)35(3)19-18-34(2)17-11-20-41(38,39)33-32(24)37/h9-10,13-16,21,25H,4-8,11-12,17-20,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyQKPXPFRUSFHPSI-RUZDIDTESA-N
MW580.80 g/mol
LogP4.91
Rot. Bonds6

About (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (PubChem CID 71082130) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

Molecular Properties

Compound Name(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
PubChem CID71082130
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Name(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCCCCCCCc1c2n3c4cc(ccc14)C(=O)NS(=O)(=O)CCCN(C)CCN(C)[C@@H](COc1ccccc1-2)C3
InChIInChI=1S/C32H44N4O4S/c1-4-5-6-7-8-12-27-26-16-15-24-21-29(26)36-22-25(23-40-30-14-10-9-13-28(30)31(27)36)35(3)19-18-34(2)17-11-20-41(38,39)33-32(24)37/h9-10,13-16,21,25H,4-8,11-12,17-20,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyQKPXPFRUSFHPSI-RUZDIDTESA-N
XLogP4.91
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.80
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The IUPAC name of (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (CID 71082130) is (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.
What is the SMILES notation for (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The canonical SMILES for (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is CCCCCCCc1c2n3c4cc(ccc14)C(=O)NS(=O)(=O)CCCN(C)CCN(C)[C@@H](COc1ccccc1-2)C3.
What is the InChIKey of (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The InChIKey is QKPXPFRUSFHPSI-RUZDIDTESA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-4-5-6-7-8-12-27-26-16-15-24-21-29(26)36-22-25(23-40-30-14-10-9-13-28(30)31(27)36)35(3)19-18-34(2)17-11-20-41(38,39)33-32(24)37/h9-10,13-16,21,25H,4-8,11-12,17-20,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
(17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one has a molecular weight of 580.80 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-28-heptyl-13,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is sourced from PubChem (CID 71082130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).