(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione

C30H40Br2O4 — CID 23425609

IUPAC(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione
SMILESCC1(C)C(=O)C(Br)(Br)CC2(C)[C@H]3C(=O)C=C4C56C[C@](C)(CCC5(C)CC[C@@]4(C)C3(C)CC[C@@H]12)C(=O)O6
InChIInChI=1S/C30H40Br2O4/c1-23(2)18-8-9-28(7)20(26(18,5)16-30(31,32)21(23)34)17(33)14-19-27(28,6)13-12-25(4)11-10-24(3)15-29(19,25)36-22(24)35/h14,18,20H,8-13,15-16H2,1-7H3/t18-,20+,24-,25?,26?,27+,28?,29?/m0/s1
InChIKeyHFFUAQZKGRYYNI-KATLKEMRSA-N
MW624.45 g/mol
LogP7.31
Rot. Bonds

About (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione

(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione (PubChem CID 23425609) has the molecular formula C30H40Br2O4 and a molecular weight of 624.45 g/mol. Its IUPAC name is (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione.

Molecular Properties

Compound Name(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione
PubChem CID23425609
Molecular FormulaC30H40Br2O4
Molecular Weight624.45 g/mol
Exact Mass622.13
IUPAC Name(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione
SMILESCC1(C)C(=O)C(Br)(Br)CC2(C)[C@H]3C(=O)C=C4C56C[C@](C)(CCC5(C)CC[C@@]4(C)C3(C)CC[C@@H]12)C(=O)O6
InChIInChI=1S/C30H40Br2O4/c1-23(2)18-8-9-28(7)20(26(18,5)16-30(31,32)21(23)34)17(33)14-19-27(28,6)13-12-25(4)11-10-24(3)15-29(19,25)36-22(24)35/h14,18,20H,8-13,15-16H2,1-7H3/t18-,20+,24-,25?,26?,27+,28?,29?/m0/s1
InChIKeyHFFUAQZKGRYYNI-KATLKEMRSA-N
XLogP7.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.45
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione with MolForge

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Related Compounds

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CID 155562422
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 165342471
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
CID 131751691
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione
CID 134266361
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
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(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
CID 40815171
6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162885328
benzyl (2S,4aS,6aR,6aS,6bR,9R,10S,12aS,14bR)-10-hydroxy-9-[(2-methoxy-2-oxoethoxy)methyl]-2,4a,6a,6b,9,12a,14b-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 154678104

Frequently Asked Questions

What is the IUPAC name of (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione?
The IUPAC name of (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione (CID 23425609) is (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione.
What is the SMILES notation for (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione?
The canonical SMILES for (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione is CC1(C)C(=O)C(Br)(Br)CC2(C)[C@H]3C(=O)C=C4C56C[C@](C)(CCC5(C)CC[C@@]4(C)C3(C)CC[C@@H]12)C(=O)O6.
What is the InChIKey of (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione?
The InChIKey is HFFUAQZKGRYYNI-KATLKEMRSA-N. The full InChI is InChI=1S/C30H40Br2O4/c1-23(2)18-8-9-28(7)20(26(18,5)16-30(31,32)21(23)34)17(33)14-19-27(28,6)13-12-25(4)11-10-24(3)15-29(19,25)36-22(24)35/h14,18,20H,8-13,15-16H2,1-7H3/t18-,20+,24-,25?,26?,27+,28?,29?/m0/s1.
What are the key properties of (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione?
(5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione has a molecular weight of 624.45 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,15S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,9,22-trione is sourced from PubChem (CID 23425609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).