(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

C28H30N2O5 — CID 157318994

IUPAC(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
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(c(C(C)C)c3c2CC)OCCO4)[C@@]1(O)CC
InChIInChI=1S/C28H30N2O5/c1-6-16-17-12-30-21(10-19-18(27(30)31)13-35-15(5)28(19,32)7-2)25(17)29-20-11-22-26(34-9-8-33-22)23(14(3)4)24(16)20/h10-11,14,32H,5-9,12-13H2,1-4H3/t28-/m1/s1
InChIKeyDITLJEMBOYHQKX-MUUNZHRXSA-N
MW474.56 g/mol
LogP4.52
Rot. Bonds3

About (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

(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 (PubChem CID 157318994) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157318994
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(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
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(c(C(C)C)c3c2CC)OCCO4)[C@@]1(O)CC
InChIInChI=1S/C28H30N2O5/c1-6-16-17-12-30-21(10-19-18(27(30)31)13-35-15(5)28(19,32)7-2)25(17)29-20-11-22-26(34-9-8-33-22)23(14(3)4)24(16)20/h10-11,14,32H,5-9,12-13H2,1-4H3/t28-/m1/s1
InChIKeyDITLJEMBOYHQKX-MUUNZHRXSA-N
XLogP4.52
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(5S)-5,14-diethyl-21-fluoro-5-hydroxy-6-methylidene-19-propan-2-yl-7,17-dioxa-11,19,24-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15,20,22-heptaen-10-one
CID 170067651
(19S)-10,19-diethyl-19-hydroxy-18-methylidene-7-propan-2-yloxy-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)-heptaen-14-one
CID 170321855
(19S)-10-[2-[tert-butyl(propan-2-yl)amino]ethyl]-19-ethyl-19-hydroxy-18-methylidene-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 170321656
(19S)-10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-18-methylidene-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 170067493
(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
(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
(19S)-19-ethyl-7,19-dihydroxy-10-[[hydroxy(dimethyl)silyl]methyl]-18-methylidene-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)-heptaen-14-one
CID 165016652
(18S)-2,5,18-triethyl-10-fluoro-18-hydroxy-8,20-dioxa-5,13,24-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 170068760
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
(5S)-14-(aminomethyl)-16-bromo-5-ethyl-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 165141181

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc4c(c(C(C)C)c3c2CC)OCCO4)[C@@]1(O)CC.
What is the InChIKey of (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?
The InChIKey is DITLJEMBOYHQKX-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-6-16-17-12-30-21(10-19-18(27(30)31)13-35-15(5)28(19,32)7-2)25(17)29-20-11-22-26(34-9-8-33-22)23(14(3)4)24(16)20/h10-11,14,32H,5-9,12-13H2,1-4H3/t28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.56 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157318994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).