(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C30H40N2O4S — CID 129179273

IUPAC(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1N(C)Sc1ccc(N)cc1)[C@H]1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C30H40N2O4S/c1-16-14-29-17(2)12-22-23(27(22,3)4)21(25(29)33)13-18-15-35-28(5,6)36-26(18)30(29,34)24(16)32(7)37-20-10-8-19(31)9-11-20/h8-11,13-14,17,21-24,26,34H,12,15,31H2,1-7H3/t17-,21?,22?,23+,24?,26?,29?,30?/m1/s1
InChIKeyYQAVZJKLGDNOHB-JTZLXWKZSA-N
MW524.73 g/mol
LogP4.84
Rot. Bonds3

About (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 129179273) has the molecular formula C30H40N2O4S and a molecular weight of 524.73 g/mol. Its IUPAC name is (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID129179273
Molecular FormulaC30H40N2O4S
Molecular Weight524.73 g/mol
Exact Mass524.27
IUPAC Name(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1N(C)Sc1ccc(N)cc1)[C@H]1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C30H40N2O4S/c1-16-14-29-17(2)12-22-23(27(22,3)4)21(25(29)33)13-18-15-35-28(5,6)36-26(18)30(29,34)24(16)32(7)37-20-10-8-19(31)9-11-20/h8-11,13-14,17,21-24,26,34H,12,15,31H2,1-7H3/t17-,21?,22?,23+,24?,26?,29?,30?/m1/s1
InChIKeyYQAVZJKLGDNOHB-JTZLXWKZSA-N
XLogP4.84
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 129179273) is (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1N(C)Sc1ccc(N)cc1)[C@H]1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is YQAVZJKLGDNOHB-JTZLXWKZSA-N. The full InChI is InChI=1S/C30H40N2O4S/c1-16-14-29-17(2)12-22-23(27(22,3)4)21(25(29)33)13-18-15-35-28(5,6)36-26(18)30(29,34)24(16)32(7)37-20-10-8-19(31)9-11-20/h8-11,13-14,17,21-24,26,34H,12,15,31H2,1-7H3/t17-,21?,22?,23+,24?,26?,29?,30?/m1/s1.
What are the key properties of (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 524.73 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,18R)-4-[(4-aminophenyl)sulfanyl-methylamino]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 129179273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).