(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one

C43H38O10 — CID 42642973

IUPAC(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
SMILESCCC[C@@H]1Cc2cc3c(c(OCc4ccccc4)c2C(=O)O1)-c1c(OCc2ccccc2)c2c(c(OC)c1[C@H](O)[C@H]3O)Oc1ccc3c(c1C2)OCO3
InChIInChI=1S/C43H38O10/c1-3-10-26-17-25-18-28-33(41(32(25)43(46)52-26)49-21-24-13-8-5-9-14-24)34-35(37(45)36(28)44)42(47-2)40-29(39(34)48-20-23-11-6-4-7-12-23)19-27-30(53-40)15-16-31-38(27)51-22-50-31/h4-9,11-16,18,26,36-37,44-45H,3,10,17,19-22H2,1-2H3/t26-,36+,37+/m1/s1
InChIKeyMRBZXIRDDOHNGQ-HQHHDRTKSA-N
MW714.77 g/mol
LogP7.91
Rot. Bonds9

About (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one

(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one (PubChem CID 42642973) has the molecular formula C43H38O10 and a molecular weight of 714.77 g/mol. Its IUPAC name is (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one.

Molecular Properties

Compound Name(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
PubChem CID42642973
Molecular FormulaC43H38O10
Molecular Weight714.77 g/mol
Exact Mass714.25
IUPAC Name(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
SMILESCCC[C@@H]1Cc2cc3c(c(OCc4ccccc4)c2C(=O)O1)-c1c(OCc2ccccc2)c2c(c(OC)c1[C@H](O)[C@H]3O)Oc1ccc3c(c1C2)OCO3
InChIInChI=1S/C43H38O10/c1-3-10-26-17-25-18-28-33(41(32(25)43(46)52-26)49-21-24-13-8-5-9-14-24)34-35(37(45)36(28)44)42(47-2)40-29(39(34)48-20-23-11-6-4-7-12-23)19-27-30(53-40)15-16-31-38(27)51-22-50-31/h4-9,11-16,18,26,36-37,44-45H,3,10,17,19-22H2,1-2H3/t26-,36+,37+/m1/s1
InChIKeyMRBZXIRDDOHNGQ-HQHHDRTKSA-N
XLogP7.91
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one with MolForge

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Related Compounds

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CID 42642937
(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
CID 177399415
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
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10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
CID 101408448
(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 11466969
5-phenyl-4-phenylmethoxy-1,3-benzodioxole
CID 70629497
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
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CID 99086485
(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
CID 101036654
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553

Frequently Asked Questions

What is the IUPAC name of (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one?
The IUPAC name of (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one (CID 42642973) is (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one.
What is the SMILES notation for (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one?
The canonical SMILES for (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one is CCC[C@@H]1Cc2cc3c(c(OCc4ccccc4)c2C(=O)O1)-c1c(OCc2ccccc2)c2c(c(OC)c1[C@H](O)[C@H]3O)Oc1ccc3c(c1C2)OCO3.
What is the InChIKey of (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one?
The InChIKey is MRBZXIRDDOHNGQ-HQHHDRTKSA-N. The full InChI is InChI=1S/C43H38O10/c1-3-10-26-17-25-18-28-33(41(32(25)43(46)52-26)49-21-24-13-8-5-9-14-24)34-35(37(45)36(28)44)42(47-2)40-29(39(34)48-20-23-11-6-4-7-12-23)19-27-30(53-40)15-16-31-38(27)51-22-50-31/h4-9,11-16,18,26,36-37,44-45H,3,10,17,19-22H2,1-2H3/t26-,36+,37+/m1/s1.
What are the key properties of (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one?
(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one has a molecular weight of 714.77 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one is sourced from PubChem (CID 42642973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).