(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol

C49H62O8 — CID 71614370

IUPAC(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol
SMILESC#CCCCOc1cc(OC)c2cc1[C@@H](CCC)c1cc(c(O)cc1OC)[C@H](CCC)c1cc(c(OC)cc1O)[C@H](CCC)c1cc(c(OC)cc1O)[C@H]2CCC
InChIInChI=1S/C49H62O8/c1-10-15-16-21-57-49-29-48(56-9)40-25-41(49)33(20-14-5)39-23-35(43(51)27-47(39)55-8)30(17-11-2)34-22-37(45(53-6)26-42(34)50)31(18-12-3)36-24-38(32(40)19-13-4)46(54-7)28-44(36)52/h1,22-33,50-52H,11-21H2,2-9H3/t30-,31-,32-,33+/m1/s1
InChIKeyYTNUKNYFEMWVGX-IGUZCVLDSA-N
MW779.03 g/mol
LogP11.67
Rot. Bonds16

About (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol

(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol (PubChem CID 71614370) has the molecular formula C49H62O8 and a molecular weight of 779.03 g/mol. Its IUPAC name is (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol.

Molecular Properties

Compound Name(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol
PubChem CID71614370
Molecular FormulaC49H62O8
Molecular Weight779.03 g/mol
Exact Mass778.44
IUPAC Name(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol
SMILESC#CCCCOc1cc(OC)c2cc1[C@@H](CCC)c1cc(c(O)cc1OC)[C@H](CCC)c1cc(c(OC)cc1O)[C@H](CCC)c1cc(c(OC)cc1O)[C@H]2CCC
InChIInChI=1S/C49H62O8/c1-10-15-16-21-57-49-29-48(56-9)40-25-41(49)33(20-14-5)39-23-35(43(51)27-47(39)55-8)30(17-11-2)34-22-37(45(53-6)26-42(34)50)31(18-12-3)36-24-38(32(40)19-13-4)46(54-7)28-44(36)52/h1,22-33,50-52H,11-21H2,2-9H3/t30-,31-,32-,33+/m1/s1
InChIKeyYTNUKNYFEMWVGX-IGUZCVLDSA-N
XLogP11.67
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol?
The IUPAC name of (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol (CID 71614370) is (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol.
What is the SMILES notation for (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol?
The canonical SMILES for (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol is C#CCCCOc1cc(OC)c2cc1[C@@H](CCC)c1cc(c(O)cc1OC)[C@H](CCC)c1cc(c(OC)cc1O)[C@H](CCC)c1cc(c(OC)cc1O)[C@H]2CCC.
What is the InChIKey of (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol?
The InChIKey is YTNUKNYFEMWVGX-IGUZCVLDSA-N. The full InChI is InChI=1S/C49H62O8/c1-10-15-16-21-57-49-29-48(56-9)40-25-41(49)33(20-14-5)39-23-35(43(51)27-47(39)55-8)30(17-11-2)34-22-37(45(53-6)26-42(34)50)31(18-12-3)36-24-38(32(40)19-13-4)46(54-7)28-44(36)52/h1,22-33,50-52H,11-21H2,2-9H3/t30-,31-,32-,33+/m1/s1.
What are the key properties of (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol?
(2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol has a molecular weight of 779.03 g/mol, XLogP of 11.67, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,14R,20S)-6,12,16,22-tetramethoxy-18-pent-4-ynoxy-2,8,14,20-tetrapropylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,10,24-triol is sourced from PubChem (CID 71614370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).