(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol

C40H46O7S2 — CID 162834533

IUPAC(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol
SMILESCOc1cc2c3c4c1-c1ccc(O)cc1[C@H](CC[C@H](C)CCSS[C@H]1C#CCc5c(cc(OCCC(C)C)c(O)c5OC)[C@H](O2)[C@H](O)[C@H]31)C4
InChIInChI=1S/C40H46O7S2/c1-21(2)13-15-46-32-19-28-26(39(45-5)37(32)42)7-6-8-33-36-35-29-17-23(10-9-22(3)14-16-48-49-33)27-18-24(41)11-12-25(27)34(29)30(44-4)20-31(35)47-40(28)38(36)43/h11-12,18-23,33,36,38,40-43H,7,9-10,13-17H2,1-5H3/t22-,23+,33-,36-,38+,40-/m0/s1
InChIKeyTWNDEBAHKGIRBP-ORCWTHCMSA-N
MW702.93 g/mol
LogP8.55
Rot. Bonds6

About (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol

(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol (PubChem CID 162834533) has the molecular formula C40H46O7S2 and a molecular weight of 702.93 g/mol. Its IUPAC name is (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol.

Molecular Properties

Compound Name(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol
PubChem CID162834533
Molecular FormulaC40H46O7S2
Molecular Weight702.93 g/mol
Exact Mass702.27
IUPAC Name(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol
SMILESCOc1cc2c3c4c1-c1ccc(O)cc1[C@H](CC[C@H](C)CCSS[C@H]1C#CCc5c(cc(OCCC(C)C)c(O)c5OC)[C@H](O2)[C@H](O)[C@H]31)C4
InChIInChI=1S/C40H46O7S2/c1-21(2)13-15-46-32-19-28-26(39(45-5)37(32)42)7-6-8-33-36-35-29-17-23(10-9-22(3)14-16-48-49-33)27-18-24(41)11-12-25(27)34(29)30(44-4)20-31(35)47-40(28)38(36)43/h11-12,18-23,33,36,38,40-43H,7,9-10,13-17H2,1-5H3/t22-,23+,33-,36-,38+,40-/m0/s1
InChIKeyTWNDEBAHKGIRBP-ORCWTHCMSA-N
XLogP8.55
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol?
The IUPAC name of (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol (CID 162834533) is (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol.
What is the SMILES notation for (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol?
The canonical SMILES for (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol is COc1cc2c3c4c1-c1ccc(O)cc1[C@H](CC[C@H](C)CCSS[C@H]1C#CCc5c(cc(OCCC(C)C)c(O)c5OC)[C@H](O2)[C@H](O)[C@H]31)C4.
What is the InChIKey of (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol?
The InChIKey is TWNDEBAHKGIRBP-ORCWTHCMSA-N. The full InChI is InChI=1S/C40H46O7S2/c1-21(2)13-15-46-32-19-28-26(39(45-5)37(32)42)7-6-8-33-36-35-29-17-23(10-9-22(3)14-16-48-49-33)27-18-24(41)11-12-25(27)34(29)30(44-4)20-31(35)47-40(28)38(36)43/h11-12,18-23,33,36,38,40-43H,7,9-10,13-17H2,1-5H3/t22-,23+,33-,36-,38+,40-/m0/s1.
What are the key properties of (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol?
(2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol has a molecular weight of 702.93 g/mol, XLogP of 8.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,14R,19S,22R)-9,30-dimethoxy-19-methyl-7-(3-methylbutoxy)-35-oxa-15,16-dithiaheptacyclo[20.10.2.14,32.02,14.05,10.023,28.029,33]pentatriaconta-1(33),5,7,9,23(28),24,26,29,31-nonaen-12-yne-3,8,25-triol is sourced from PubChem (CID 162834533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).