(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol

C47H58O11S4 — CID 162841044

IUPAC(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@@]7(CO)CSSCC5=C(CCO)C6)[C@H]4[C@H]2O)O3)c1O
InChIInChI=1S/C47H58O11S4/c1-24(2)10-14-56-35-19-32(42(52)44(55-3)43(35)53)47-11-8-36-40(45(47)54)39-34(58-47)20-33(57-15-13-49)38-28-6-5-27(51)18-29(28)31-7-4-25-16-26(9-12-48)30(37(17-25)62-61-36)21-59-60-23-46(31,22-50)41(38)39/h5-6,18-20,24-25,31,36-37,40,45,48-54H,4,7-17,21-23H2,1-3H3/t25-,31+,36+,37+,40+,45-,46+,47+/m1/s1
InChIKeyYZTMDSAWMHFVOR-WKAFSEKQSA-N
MW927.24 g/mol
LogP8.52
Rot. Bonds12

About (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol

(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol (PubChem CID 162841044) has the molecular formula C47H58O11S4 and a molecular weight of 927.24 g/mol. Its IUPAC name is (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol.

Molecular Properties

Compound Name(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol
PubChem CID162841044
Molecular FormulaC47H58O11S4
Molecular Weight927.24 g/mol
Exact Mass926.29
IUPAC Name(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@@]7(CO)CSSCC5=C(CCO)C6)[C@H]4[C@H]2O)O3)c1O
InChIInChI=1S/C47H58O11S4/c1-24(2)10-14-56-35-19-32(42(52)44(55-3)43(35)53)47-11-8-36-40(45(47)54)39-34(58-47)20-33(57-15-13-49)38-28-6-5-27(51)18-29(28)31-7-4-25-16-26(9-12-48)30(37(17-25)62-61-36)21-59-60-23-46(31,22-50)41(38)39/h5-6,18-20,24-25,31,36-37,40,45,48-54H,4,7-17,21-23H2,1-3H3/t25-,31+,36+,37+,40+,45-,46+,47+/m1/s1
InChIKeyYZTMDSAWMHFVOR-WKAFSEKQSA-N
XLogP8.52
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500927.24
LogP ≤ 58.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol?
The IUPAC name of (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol (CID 162841044) is (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol.
What is the SMILES notation for (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol?
The canonical SMILES for (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol is COc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC[C@H]7c8cc(O)ccc8-c8c(OCCO)cc(c(c8[C@@]7(CO)CSSCC5=C(CCO)C6)[C@H]4[C@H]2O)O3)c1O.
What is the InChIKey of (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol?
The InChIKey is YZTMDSAWMHFVOR-WKAFSEKQSA-N. The full InChI is InChI=1S/C47H58O11S4/c1-24(2)10-14-56-35-19-32(42(52)44(55-3)43(35)53)47-11-8-36-40(45(47)54)39-34(58-47)20-33(57-15-13-49)38-28-6-5-27(51)18-29(28)31-7-4-25-16-26(9-12-48)30(37(17-25)62-61-36)21-59-60-23-46(31,22-50)41(38)39/h5-6,18-20,24-25,31,36-37,40,45,48-54H,4,7-17,21-23H2,1-3H3/t25-,31+,36+,37+,40+,45-,46+,47+/m1/s1.
What are the key properties of (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol?
(1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol has a molecular weight of 927.24 g/mol, XLogP of 8.52, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,14R,15S,18S,21S,23R,31S)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-31-(hydroxymethyl)-35-oxa-19,20,28,29-tetrathiaoctacyclo[21.8.2.18,31.111,15.02,7.013,18.021,26.012,34]pentatriaconta-2(7),3,5,8,10,12(34),25-heptaene-4,14-diol is sourced from PubChem (CID 162841044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).