(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol

C47H55NO10S2 — CID 162831490

IUPAC(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C=C(c6cc[nH]c6)C[C@@H](CC[C@H]6c7cc(O)ccc7-c7c(OCCO)cc(c(c7[C@@H]6CO)[C@@H]4[C@H]2O)O3)C5)c1O
InChIInChI=1S/C47H55NO10S2/c1-24(2)10-14-56-37-20-34(43(52)45(55-3)44(37)53)47-11-8-38-42(46(47)54)41-36(58-47)21-35(57-15-13-49)39-31-7-5-28(51)19-32(31)30(33(23-50)40(39)41)6-4-25-16-27(26-9-12-48-22-26)18-29(17-25)59-60-38/h5,7,9,12,18-22,24-25,29-30,33,38,42,46,48-54H,4,6,8,10-11,13-17,23H2,1-3H3/t25-,29-,30+,33-,38+,42-,46-,47+/m1/s1
InChIKeyUDCKWZOFJZUSBC-RDMZKIEVSA-N
MW858.09 g/mol
LogP8.71
Rot. Bonds11

About (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol

(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol (PubChem CID 162831490) has the molecular formula C47H55NO10S2 and a molecular weight of 858.09 g/mol. Its IUPAC name is (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol.

Molecular Properties

Compound Name(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol
PubChem CID162831490
Molecular FormulaC47H55NO10S2
Molecular Weight858.09 g/mol
Exact Mass857.33
IUPAC Name(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol
SMILESCOc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C=C(c6cc[nH]c6)C[C@@H](CC[C@H]6c7cc(O)ccc7-c7c(OCCO)cc(c(c7[C@@H]6CO)[C@@H]4[C@H]2O)O3)C5)c1O
InChIInChI=1S/C47H55NO10S2/c1-24(2)10-14-56-37-20-34(43(52)45(55-3)44(37)53)47-11-8-38-42(46(47)54)41-36(58-47)21-35(57-15-13-49)39-31-7-5-28(51)19-32(31)30(33(23-50)40(39)41)6-4-25-16-27(26-9-12-48-22-26)18-29(17-25)59-60-38/h5,7,9,12,18-22,24-25,29-30,33,38,42,46,48-54H,4,6,8,10-11,13-17,23H2,1-3H3/t25-,29-,30+,33-,38+,42-,46-,47+/m1/s1
InChIKeyUDCKWZOFJZUSBC-RDMZKIEVSA-N
XLogP8.71
TPSA174.09 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.09
LogP ≤ 58.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol?
The IUPAC name of (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol (CID 162831490) is (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol.
What is the SMILES notation for (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol?
The canonical SMILES for (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol is COc1c(O)c(OCCC(C)C)cc([C@@]23CC[C@@H]4SS[C@H]5C=C(c6cc[nH]c6)C[C@@H](CC[C@H]6c7cc(O)ccc7-c7c(OCCO)cc(c(c7[C@@H]6CO)[C@@H]4[C@H]2O)O3)C5)c1O.
What is the InChIKey of (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol?
The InChIKey is UDCKWZOFJZUSBC-RDMZKIEVSA-N. The full InChI is InChI=1S/C47H55NO10S2/c1-24(2)10-14-56-37-20-34(43(52)45(55-3)44(37)53)47-11-8-38-42(46(47)54)41-36(58-47)21-35(57-15-13-49)39-31-7-5-28(51)19-32(31)30(33(23-50)40(39)41)6-4-25-16-27(26-9-12-48-22-26)18-29(17-25)59-60-38/h5,7,9,12,18-22,24-25,29-30,33,38,42,46,48-54H,4,6,8,10-11,13-17,23H2,1-3H3/t25-,29-,30+,33-,38+,42-,46-,47+/m1/s1.
What are the key properties of (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol?
(2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol has a molecular weight of 858.09 g/mol, XLogP of 8.71, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,7S,10R,14R,17R,29R)-4-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-25-(2-hydroxyethoxy)-29-(hydroxymethyl)-12-(1H-pyrrol-3-yl)-30-oxa-8,9-dithiaheptacyclo[15.10.2.14,27.110,14.02,7.018,23.024,28]hentriaconta-1(28),11,18(23),19,21,24,26-heptaene-3,20-diol is sourced from PubChem (CID 162831490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).