(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C33H54ClN7O8 — CID 102011417

IUPAC(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C33H54ClN7O8/c1-8-19(6)27-32(47)41-24(13-20(34)15-35-41)31(46)40-25(14-21(42)16-36-40)29(44)38(7)23(12-17(2)3)30(45)39-11-9-10-22(39)28(43)37-26(18(4)5)33(48)49-27/h17-27,35-36,42H,8-16H2,1-7H3,(H,37,43)/t19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1
InChIKeyRGEOEFCRRAHVGP-HKSHWASDSA-N
MW712.29 g/mol
LogP0.14
Rot. Bonds5

About (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 102011417) has the molecular formula C33H54ClN7O8 and a molecular weight of 712.29 g/mol. Its IUPAC name is (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID102011417
Molecular FormulaC33H54ClN7O8
Molecular Weight712.29 g/mol
Exact Mass711.37
IUPAC Name(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C33H54ClN7O8/c1-8-19(6)27-32(47)41-24(13-20(34)15-35-41)31(46)40-25(14-21(42)16-36-40)29(44)38(7)23(12-17(2)3)30(45)39-11-9-10-22(39)28(43)37-26(18(4)5)33(48)49-27/h17-27,35-36,42H,8-16H2,1-7H3,(H,37,43)/t19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1
InChIKeyRGEOEFCRRAHVGP-HKSHWASDSA-N
XLogP0.14
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.29
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 102011417) is (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O.
What is the InChIKey of (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is RGEOEFCRRAHVGP-HKSHWASDSA-N. The full InChI is InChI=1S/C33H54ClN7O8/c1-8-19(6)27-32(47)41-24(13-20(34)15-35-41)31(46)40-25(14-21(42)16-36-40)29(44)38(7)23(12-17(2)3)30(45)39-11-9-10-22(39)28(43)37-26(18(4)5)33(48)49-27/h17-27,35-36,42H,8-16H2,1-7H3,(H,37,43)/t19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1.
What are the key properties of (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 712.29 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S,11R,17S,20R,23S,28S)-23-[(2S)-butan-2-yl]-28-chloro-6-hydroxy-10-methyl-11-(2-methylpropyl)-20-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 102011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).