(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

C42H50N4O10 — CID 157180883

IUPAC(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILESCOc1ccc(C[C@H]2C(=O)C[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIInChI=1S/C42H50N4O10/c1-23-18-34(48)32-21-27-10-17-33(47)36(22-27)56-30-15-11-28(12-16-30)38(50)37(42(54)45(32)5)46(6)40(52)24(2)19-35(49)31(20-26-8-13-29(55-7)14-9-26)44(4)41(53)25(3)43-39(23)51/h8-17,22-25,31-32,37-38,47,50H,18-21H2,1-7H3,(H,43,51)/t23-,24+,25-,31+,32+,37+,38-/m1/s1
InChIKeyAOOBITJNNPASRK-RZBXUPAPSA-N
MW770.88 g/mol
LogP3.22
Rot. Bonds3

About (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (PubChem CID 157180883) has the molecular formula C42H50N4O10 and a molecular weight of 770.88 g/mol. Its IUPAC name is (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.

Molecular Properties

Compound Name(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
PubChem CID157180883
Molecular FormulaC42H50N4O10
Molecular Weight770.88 g/mol
Exact Mass770.35
IUPAC Name(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILESCOc1ccc(C[C@H]2C(=O)C[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIInChI=1S/C42H50N4O10/c1-23-18-34(48)32-21-27-10-17-33(47)36(22-27)56-30-15-11-28(12-16-30)38(50)37(42(54)45(32)5)46(6)40(52)24(2)19-35(49)31(20-26-8-13-29(55-7)14-9-26)44(4)41(53)25(3)43-39(23)51/h8-17,22-25,31-32,37-38,47,50H,18-21H2,1-7H3,(H,43,51)/t23-,24+,25-,31+,32+,37+,38-/m1/s1
InChIKeyAOOBITJNNPASRK-RZBXUPAPSA-N
XLogP3.22
TPSA183.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.88
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone with MolForge

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Related Compounds

(1S,4S,7R,10R,13R,16S,17S)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 135855128
(1S,4S,7R,10S,13R,16S)-28-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 166640134
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-5,11-bis(sulfanylidene)-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,8,14,30-tetrone
CID 15297268
(1S,4R,7S,10S,13S,16S)-25-(dihydroxyamino)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
CID 163126306
(1S,4R,10S,13S,16S,19S)-27-methoxy-13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone
CID 15735834
(1S,4R,7R,10R,13S,16S)-7-(hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 162972963
(1R,4R,7S,10S,13S,16S)-7-[(1R)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 163001016
(1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 163001017
(1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 158983601
2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetic acid
CID 45270258
methyl 2-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]acetate
CID 45268572
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-34-thia-3,6,9,12,15,29-hexazapentacyclo[14.12.2.218,21.12,11.123,27]tetratriaconta-18,20,23,25,27(31),32-hexaene-5,8,14,30-tetrone
CID 102370605

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?
The IUPAC name of (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (CID 157180883) is (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.
What is the SMILES notation for (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?
The canonical SMILES for (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is COc1ccc(C[C@H]2C(=O)C[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1.
What is the InChIKey of (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?
The InChIKey is AOOBITJNNPASRK-RZBXUPAPSA-N. The full InChI is InChI=1S/C42H50N4O10/c1-23-18-34(48)32-21-27-10-17-33(47)36(22-27)56-30-15-11-28(12-16-30)38(50)37(42(54)45(32)5)46(6)40(52)24(2)19-35(49)31(20-26-8-13-29(55-7)14-9-26)44(4)41(53)25(3)43-39(23)51/h8-17,22-25,31-32,37-38,47,50H,18-21H2,1-7H3,(H,43,51)/t23-,24+,25-,31+,32+,37+,38-/m1/s1.
What are the key properties of (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?
(1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone has a molecular weight of 770.88 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,10S,13S,16S,17R)-17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-6,9,15,29-tetrazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is sourced from PubChem (CID 157180883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).