(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol

C55H65NO10S4 — CID 162795481

IUPAC(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@]23CC[C@@]45CC[C@@H]6C[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@]7(CO)CSSC7(CCCC7)C7=C(c8cc[nH]c8)C[C@@H]6C[C@H]7SS4)[C@H]5[C@@H]2O)O3)c1O
InChIInChI=1S/C55H65NO10S4/c1-29(2)10-18-64-41-24-38(48(60)50(63-3)49(41)61)55-15-14-54-13-8-30-21-37-36-23-33(59)6-7-34(36)43-39(65-19-17-57)25-40(66-55)44(47(54)51(55)62)46(43)52(37,27-58)28-67-69-53(11-4-5-12-53)45-35(31-9-16-56-26-31)20-32(30)22-42(45)68-70-54/h6-7,9,16,23-26,29-30,32,37,42,47,51,56-62H,4-5,8,10-15,17-22,27-28H2,1-3H3/t30-,32-,37+,42-,47+,51+,52-,54-,55-/m1/s1
InChIKeyGSKJFXADYNPXAQ-ZPLBQENFSA-N
MW1028.39 g/mol
LogP11.33
Rot. Bonds11

About (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol

(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol (PubChem CID 162795481) has the molecular formula C55H65NO10S4 and a molecular weight of 1028.39 g/mol. Its IUPAC name is (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol.

Molecular Properties

Compound Name(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol
PubChem CID162795481
Molecular FormulaC55H65NO10S4
Molecular Weight1028.39 g/mol
Exact Mass1027.35
IUPAC Name(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@]23CC[C@@]45CC[C@@H]6C[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@]7(CO)CSSC7(CCCC7)C7=C(c8cc[nH]c8)C[C@@H]6C[C@H]7SS4)[C@H]5[C@@H]2O)O3)c1O
InChIInChI=1S/C55H65NO10S4/c1-29(2)10-18-64-41-24-38(48(60)50(63-3)49(41)61)55-15-14-54-13-8-30-21-37-36-23-33(59)6-7-34(36)43-39(65-19-17-57)25-40(66-55)44(47(54)51(55)62)46(43)52(37,27-58)28-67-69-53(11-4-5-12-53)45-35(31-9-16-56-26-31)20-32(30)22-42(45)68-70-54/h6-7,9,16,23-26,29-30,32,37,42,47,51,56-62H,4-5,8,10-15,17-22,27-28H2,1-3H3/t30-,32-,37+,42-,47+,51+,52-,54-,55-/m1/s1
InChIKeyGSKJFXADYNPXAQ-ZPLBQENFSA-N
XLogP11.33
TPSA174.09 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.39
LogP ≤ 511.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol?
The IUPAC name of (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol (CID 162795481) is (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol.
What is the SMILES notation for (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol?
The canonical SMILES for (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol is COc1c(O)c(OCCC(C)C)cc([C@]23CC[C@@]45CC[C@@H]6C[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@]7(CO)CSSC7(CCCC7)C7=C(c8cc[nH]c8)C[C@@H]6C[C@H]7SS4)[C@H]5[C@@H]2O)O3)c1O.
What is the InChIKey of (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol?
The InChIKey is GSKJFXADYNPXAQ-ZPLBQENFSA-N. The full InChI is InChI=1S/C55H65NO10S4/c1-29(2)10-18-64-41-24-38(48(60)50(63-3)49(41)61)55-15-14-54-13-8-30-21-37-36-23-33(59)6-7-34(36)43-39(65-19-17-57)25-40(66-55)44(47(54)51(55)62)46(43)52(37,27-58)28-67-69-53(11-4-5-12-53)45-35(31-9-16-56-26-31)20-32(30)22-42(45)68-70-54/h6-7,9,16,23-26,29-30,32,37,42,47,51,56-62H,4-5,8,10-15,17-22,27-28H2,1-3H3/t30-,32-,37+,42-,47+,51+,52-,54-,55-/m1/s1.
What are the key properties of (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol?
(1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol has a molecular weight of 1028.39 g/mol, XLogP of 11.33, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,14S,17R,18R,19S,31R,33S)-19-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-23-(2-hydroxyethoxy)-14-(hydroxymethyl)-8-(1H-pyrrol-3-yl)spiro[20-oxa-2,3,11,12-tetrathianonacyclo[17.16.2.01,17.04,9.06,33.014,31.015,24.016,21.025,30]heptatriaconta-8,15,21,23,25(30),26,28-heptaene-10,1'-cyclopentane]-18,28-diol is sourced from PubChem (CID 162795481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).