(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone

C35H49ClN10O8 — CID 71503029

IUPAC(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone
SMILESCC(C)[C@H]1NC(=O)[C@@H]2C[C@@]3(O)c4cc(O)c(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O
InChIInChI=1S/C35H49ClN10O8/c1-17(2)27-33(53)46-24(10-7-13-39-46)32(52)45-22(8-5-12-38-45)30(50)42(4)18(3)29(49)44-23(9-6-11-37-44)31(51)43-25(28(48)41-27)16-35(54)19-14-26(47)20(36)15-21(19)40-34(35)43/h14-15,17-18,22-25,27,34,37-40,47,54H,5-13,16H2,1-4H3,(H,41,48)/t18-,22+,23+,24-,25-,27+,34-,35+/m0/s1
InChIKeyBZYROHYGAOMEOJ-VSQXTFATSA-N
MW773.29 g/mol
LogP-0.93
Rot. Bonds1

About (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone

(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone (PubChem CID 71503029) has the molecular formula C35H49ClN10O8 and a molecular weight of 773.29 g/mol. Its IUPAC name is (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone.

Molecular Properties

Compound Name(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone
PubChem CID71503029
Molecular FormulaC35H49ClN10O8
Molecular Weight773.29 g/mol
Exact Mass772.34
IUPAC Name(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone
SMILESCC(C)[C@H]1NC(=O)[C@@H]2C[C@@]3(O)c4cc(O)c(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O
InChIInChI=1S/C35H49ClN10O8/c1-17(2)27-33(53)46-24(10-7-13-39-46)32(52)45-22(8-5-12-38-45)30(50)42(4)18(3)29(49)44-23(9-6-11-37-44)31(51)43-25(28(48)41-27)16-35(54)19-14-26(47)20(36)15-21(19)40-34(35)43/h14-15,17-18,22-25,27,34,37-40,47,54H,5-13,16H2,1-4H3,(H,41,48)/t18-,22+,23+,24-,25-,27+,34-,35+/m0/s1
InChIKeyBZYROHYGAOMEOJ-VSQXTFATSA-N
XLogP-0.93
TPSA219.23 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone?
The IUPAC name of (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone (CID 71503029) is (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone.
What is the SMILES notation for (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone?
The canonical SMILES for (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone is CC(C)[C@H]1NC(=O)[C@@H]2C[C@@]3(O)c4cc(O)c(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O.
What is the InChIKey of (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone?
The InChIKey is BZYROHYGAOMEOJ-VSQXTFATSA-N. The full InChI is InChI=1S/C35H49ClN10O8/c1-17(2)27-33(53)46-24(10-7-13-39-46)32(52)45-22(8-5-12-38-45)30(50)42(4)18(3)29(49)44-23(9-6-11-37-44)31(51)43-25(28(48)41-27)16-35(54)19-14-26(47)20(36)15-21(19)40-34(35)43/h14-15,17-18,22-25,27,34,37-40,47,54H,5-13,16H2,1-4H3,(H,41,48)/t18-,22+,23+,24-,25-,27+,34-,35+/m0/s1.
What are the key properties of (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone?
(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone has a molecular weight of 773.29 g/mol, XLogP of -0.93, 1 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32,35-dihydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone is sourced from PubChem (CID 71503029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).