(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol

C50H62O10S4 — CID 162841024

IUPAC(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC=C5C5(CCCCC5)SSC[C@@]5(CO)c7c(c(OCCO)cc(c7[C@H]4[C@H]2O)O3)-c2ccc(O)cc2[C@H]5CC6)c1O
InChIInChI=1S/C50H62O10S4/c1-27(2)14-19-58-37-23-34(44(54)46(57-3)45(37)55)50-17-13-38-42(47(50)56)41-36(60-50)24-35(59-20-18-51)40-30-10-9-29(53)22-31(30)32-11-7-28-8-12-33(39(21-28)63-62-38)49(15-5-4-6-16-49)64-61-26-48(32,25-52)43(40)41/h9-10,12,22-24,27-28,32,38-39,42,47,51-56H,4-8,11,13-21,25-26H2,1-3H3/t28-,32+,38-,39-,42-,47+,48+,50-/m0/s1
InChIKeyXHVFMQNJUVKUMR-HWWQLZEVSA-N
MW951.30 g/mol
LogP10.48
Rot. Bonds10

About (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol

(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol (PubChem CID 162841024) has the molecular formula C50H62O10S4 and a molecular weight of 951.30 g/mol. Its IUPAC name is (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol.

Molecular Properties

Compound Name(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol
PubChem CID162841024
Molecular FormulaC50H62O10S4
Molecular Weight951.30 g/mol
Exact Mass950.32
IUPAC Name(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC=C5C5(CCCCC5)SSC[C@@]5(CO)c7c(c(OCCO)cc(c7[C@H]4[C@H]2O)O3)-c2ccc(O)cc2[C@H]5CC6)c1O
InChIInChI=1S/C50H62O10S4/c1-27(2)14-19-58-37-23-34(44(54)46(57-3)45(37)55)50-17-13-38-42(47(50)56)41-36(60-50)24-35(59-20-18-51)40-30-10-9-29(53)22-31(30)32-11-7-28-8-12-33(39(21-28)63-62-38)49(15-5-4-6-16-49)64-61-26-48(32,25-52)43(40)41/h9-10,12,22-24,27-28,32,38-39,42,47,51-56H,4-8,11,13-21,25-26H2,1-3H3/t28-,32+,38-,39-,42-,47+,48+,50-/m0/s1
InChIKeyXHVFMQNJUVKUMR-HWWQLZEVSA-N
XLogP10.48
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.30
LogP ≤ 510.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol?
The IUPAC name of (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol (CID 162841024) is (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol.
What is the SMILES notation for (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol?
The canonical SMILES for (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol is COc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C[C@@H]6CC=C5C5(CCCCC5)SSC[C@@]5(CO)c7c(c(OCCO)cc(c7[C@H]4[C@H]2O)O3)-c2ccc(O)cc2[C@H]5CC6)c1O.
What is the InChIKey of (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol?
The InChIKey is XHVFMQNJUVKUMR-HWWQLZEVSA-N. The full InChI is InChI=1S/C50H62O10S4/c1-27(2)14-19-58-37-23-34(44(54)46(57-3)45(37)55)50-17-13-38-42(47(50)56)41-36(60-50)24-35(59-20-18-51)40-30-10-9-29(53)22-31(30)32-11-7-28-8-12-33(39(21-28)63-62-38)49(15-5-4-6-16-49)64-61-26-48(32,25-52)43(40)41/h9-10,12,22-24,27-28,32,38-39,42,47,51-56H,4-8,11,13-21,25-26H2,1-3H3/t28-,32+,38-,39-,42-,47+,48+,50-/m0/s1.
What are the key properties of (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol?
(1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol has a molecular weight of 951.30 g/mol, XLogP of 10.48, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,14R,15S,18S,21S,23S,31R)-15-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-31-(hydroxymethyl)spiro[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-27,1'-cyclohexane]-4,14-diol is sourced from PubChem (CID 162841024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).