5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol

C41H50O4 — CID 90275133

IUPAC5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
SMILESCCc1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1OC)Cc1cc(CC)cc(c1O)Cc1cc([C@@H](C)CC)cc(c1O)C2
InChIInChI=1S/C41H50O4/c1-8-24(5)28-16-34-20-30-12-26(10-3)14-32(38(30)42)22-36-18-29(25(6)9-2)19-37(41(36)45-7)23-33-15-27(11-4)13-31(39(33)43)21-35(17-28)40(34)44/h12-19,24-25,42-44H,8-11,20-23H2,1-7H3/t24-,25-/m0/s1
InChIKeyKEGTWHUNYCNVDR-DQEYMECFSA-N
MW606.85 g/mol
LogP9.64
Rot. Bonds7

About 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol

5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol (PubChem CID 90275133) has the molecular formula C41H50O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol.

Molecular Properties

Compound Name5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
PubChem CID90275133
Molecular FormulaC41H50O4
Molecular Weight606.85 g/mol
Exact Mass606.37
IUPAC Name5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
SMILESCCc1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1OC)Cc1cc(CC)cc(c1O)Cc1cc([C@@H](C)CC)cc(c1O)C2
InChIInChI=1S/C41H50O4/c1-8-24(5)28-16-34-20-30-12-26(10-3)14-32(38(30)42)22-36-18-29(25(6)9-2)19-37(41(36)45-7)23-33-15-27(11-4)13-31(39(33)43)21-35(17-28)40(34)44/h12-19,24-25,42-44H,8-11,20-23H2,1-7H3/t24-,25-/m0/s1
InChIKeyKEGTWHUNYCNVDR-DQEYMECFSA-N
XLogP9.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol with MolForge

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Related Compounds

5,17-bis[(2S)-butan-2-yl]-11,23-bis[(2R)-butan-2-yl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 129428327
5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
CID 163966789
5-butan-2-yl-2,3-dimethoxyphenol
CID 22974622
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methyl]-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101176004
5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid
CID 163674992
trimethyl-[[25,26,27,28-tetramethoxy-11,17,23-tris[(trimethylazaniumyl)methyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]azanium
CID 11286035
2-butan-2-yl-6-[(3-butan-2-yl-5-ethyl-2-hydroxyphenyl)disulfanyl]-4-ethylphenol
CID 21499302
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
5,11,17,23,29,35,41,47-octabromo-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 12033615
1-(5-ethyl-3-fluoro-2-methoxyphenyl)ethanol
CID 84668298

Frequently Asked Questions

What is the IUPAC name of 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The IUPAC name of 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol (CID 90275133) is 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol.
What is the SMILES notation for 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The canonical SMILES for 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol is CCc1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1OC)Cc1cc(CC)cc(c1O)Cc1cc([C@@H](C)CC)cc(c1O)C2.
What is the InChIKey of 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
The InChIKey is KEGTWHUNYCNVDR-DQEYMECFSA-N. The full InChI is InChI=1S/C41H50O4/c1-8-24(5)28-16-34-20-30-12-26(10-3)14-32(38(30)42)22-36-18-29(25(6)9-2)19-37(41(36)45-7)23-33-15-27(11-4)13-31(39(33)43)21-35(17-28)40(34)44/h12-19,24-25,42-44H,8-11,20-23H2,1-7H3/t24-,25-/m0/s1.
What are the key properties of 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol?
5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol has a molecular weight of 606.85 g/mol, XLogP of 9.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol is sourced from PubChem (CID 90275133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).