10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one

C30H30N4O2S4 — CID 155419163

IUPAC10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one
SMILESCSCCC/C(S)=C/c1c(C)nc2c3ccc4c5c(ccc(c(=O)n12)c53)C(O)n1c-4nc2c1CC(CCSC)S2
InChIInChI=1S/C30H30N4O2S4/c1-15-22(13-16(37)5-4-11-38-2)33-26(31-15)18-6-7-19-25-21(9-8-20(24(18)25)29(33)35)30(36)34-23-14-17(10-12-39-3)40-28(23)32-27(19)34/h6-9,13,17,30,36-37H,4-5,10-12,14H2,1-3H3/b16-13-
InChIKeyBYUGAPLLJGGQGD-SSZFMOIBSA-N
MW606.86 g/mol
LogP6.65
Rot. Bonds8

About 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one

10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one (PubChem CID 155419163) has the molecular formula C30H30N4O2S4 and a molecular weight of 606.86 g/mol. Its IUPAC name is 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one.

Molecular Properties

Compound Name10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one
PubChem CID155419163
Molecular FormulaC30H30N4O2S4
Molecular Weight606.86 g/mol
Exact Mass606.13
IUPAC Name10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one
SMILESCSCCC/C(S)=C/c1c(C)nc2c3ccc4c5c(ccc(c(=O)n12)c53)C(O)n1c-4nc2c1CC(CCSC)S2
InChIInChI=1S/C30H30N4O2S4/c1-15-22(13-16(37)5-4-11-38-2)33-26(31-15)18-6-7-19-25-21(9-8-20(24(18)25)29(33)35)30(36)34-23-14-17(10-12-39-3)40-28(23)32-27(19)34/h6-9,13,17,30,36-37H,4-5,10-12,14H2,1-3H3/b16-13-
InChIKeyBYUGAPLLJGGQGD-SSZFMOIBSA-N
XLogP6.65
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one?
The IUPAC name of 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one (CID 155419163) is 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one.
What is the SMILES notation for 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one?
The canonical SMILES for 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one is CSCCC/C(S)=C/c1c(C)nc2c3ccc4c5c(ccc(c(=O)n12)c53)C(O)n1c-4nc2c1CC(CCSC)S2.
What is the InChIKey of 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one?
The InChIKey is BYUGAPLLJGGQGD-SSZFMOIBSA-N. The full InChI is InChI=1S/C30H30N4O2S4/c1-15-22(13-16(37)5-4-11-38-2)33-26(31-15)18-6-7-19-25-21(9-8-20(24(18)25)29(33)35)30(36)34-23-14-17(10-12-39-3)40-28(23)32-27(19)34/h6-9,13,17,30,36-37H,4-5,10-12,14H2,1-3H3/b16-13-.
What are the key properties of 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one?
10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one has a molecular weight of 606.86 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-18-methyl-6-(2-methylsulfanylethyl)-17-[(Z)-5-methylsulfanyl-2-sulfanylpent-1-enyl]-5-thia-3,9,16,19-tetrazaheptacyclo[12.9.2.02,9.04,8.011,24.016,20.021,25]pentacosa-1(24),2,4(8),11,13,17,19,21(25),22-nonaen-15-one is sourced from PubChem (CID 155419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).