(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one

C25H24N2O5 — CID 157318991

IUPAC(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c5c(cc4nc2-3)OCO5)[C@@]1(O)CC
InChIInChI=1S/C25H24N2O5/c1-5-25(29)13(4)30-10-16-17(25)7-19-22-14(9-27(19)24(16)28)6-15-18(26-22)8-20-23(32-11-31-20)21(15)12(2)3/h6-8,12,29H,4-5,9-11H2,1-3H3/t25-/m1/s1
InChIKeyCBVULKASLYLUKU-RUZDIDTESA-N
MW432.48 g/mol
LogP3.92
Rot. Bonds2

About (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one

(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one (PubChem CID 157318991) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one
PubChem CID157318991
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one
SMILESC=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c5c(cc4nc2-3)OCO5)[C@@]1(O)CC
InChIInChI=1S/C25H24N2O5/c1-5-25(29)13(4)30-10-16-17(25)7-19-22-14(9-27(19)24(16)28)6-15-18(26-22)8-20-23(32-11-31-20)21(15)12(2)3/h6-8,12,29H,4-5,9-11H2,1-3H3/t25-/m1/s1
InChIKeyCBVULKASLYLUKU-RUZDIDTESA-N
XLogP3.92
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one with MolForge

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Related Compounds

(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-8-propan-2-yl-7-(sulfanylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159244106
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(18S)-2,18-diethyl-18-hydroxy-19-methylidene-4-propan-2-yl-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-23-one
CID 157318994
(19S)-19-ethyl-19-hydroxy-7-methyl-8-propan-2-yl-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 160767155
(19S)-10,19-diethyl-6,7-difluoro-19-hydroxy-18-methylidene-8-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 159026045
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57253747
(19S)-19-ethyl-8,19-dihydroxy-7-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 139219282
(18S)-6,18-diethyl-10-fluoro-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170076584
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one?
The IUPAC name of (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one (CID 157318991) is (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one.
What is the SMILES notation for (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one?
The canonical SMILES for (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one is C=C1OCc2c(cc3n(c2=O)Cc2cc4c(C(C)C)c5c(cc4nc2-3)OCO5)[C@@]1(O)CC.
What is the InChIKey of (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one?
The InChIKey is CBVULKASLYLUKU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N2O5/c1-5-25(29)13(4)30-10-16-17(25)7-19-22-14(9-27(19)24(16)28)6-15-18(26-22)8-20-23(32-11-31-20)21(15)12(2)3/h6-8,12,29H,4-5,9-11H2,1-3H3/t25-/m1/s1.
What are the key properties of (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one?
(5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one has a molecular weight of 432.48 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-hydroxy-6-methylidene-16-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-10-one is sourced from PubChem (CID 157318991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).