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

C44H56O4 — CID 129428327

IUPAC5,17-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
SMILESCC[C@@H](C)c1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1O)Cc1cc([C@H](C)CC)cc(c1O)Cc1cc([C@@H](C)CC)cc(c1O)C2
InChIInChI=1S/C44H56O4/c1-9-25(5)29-13-33-21-35-15-30(26(6)10-2)17-37(42(35)46)23-39-19-32(28(8)12-4)20-40(44(39)48)24-38-18-31(27(7)11-3)16-36(43(38)47)22-34(14-29)41(33)45/h13-20,25-28,45-48H,9-12,21-24H2,1-8H3/t25-,26+,27+,28-
InChIKeyBFDBNDNYTOFYKS-KXSOJQAOSA-N
MW648.93 g/mol
LogP11.24
Rot. Bonds8

About 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

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 (PubChem CID 129428327) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,17-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
PubChem CID129428327
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name5,17-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
SMILESCC[C@@H](C)c1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1O)Cc1cc([C@H](C)CC)cc(c1O)Cc1cc([C@@H](C)CC)cc(c1O)C2
InChIInChI=1S/C44H56O4/c1-9-25(5)29-13-33-21-35-15-30(26(6)10-2)17-37(42(35)46)23-39-19-32(28(8)12-4)20-40(44(39)48)24-38-18-31(27(7)11-3)16-36(43(38)47)22-34(14-29)41(33)45/h13-20,25-28,45-48H,9-12,21-24H2,1-8H3/t25-,26+,27+,28-
InChIKeyBFDBNDNYTOFYKS-KXSOJQAOSA-N
XLogP11.24
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 511.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
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1,3-dibromo-5-butan-2-ylbenzene
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CID 66659271
4-(4-butan-2-yl-2,6-ditert-butylphenyl)-2,6-ditert-butylphenol
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5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
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5-butan-2-yl-2,3-dimethoxyphenol
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5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
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5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
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6-butan-2-ylnaphthalene-2,3-diol
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)c1cc2c(O)c(c1)Cc1cc([C@@H](C)CC)cc(c1O)Cc1cc([C@H](C)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-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?
The InChIKey is BFDBNDNYTOFYKS-KXSOJQAOSA-N. The full InChI is InChI=1S/C44H56O4/c1-9-25(5)29-13-33-21-35-15-30(26(6)10-2)17-37(42(35)46)23-39-19-32(28(8)12-4)20-40(44(39)48)24-38-18-31(27(7)11-3)16-36(43(38)47)22-34(14-29)41(33)45/h13-20,25-28,45-48H,9-12,21-24H2,1-8H3/t25-,26+,27+,28-.
What are the key properties of 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?
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 has a molecular weight of 648.93 g/mol, XLogP of 11.24, 8 rotatable bonds, 4 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-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 is sourced from PubChem (CID 129428327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).