(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol

C32H41NO4 — CID 15160829

IUPAC(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILESC=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)[C@@H](CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@@]21C)C3
InChIInChI=1S/C32H41NO4/c1-8-28(4,5)18-9-10-20-21-15-19-11-14-31(35)29(6,30(19,7)26(21)33-22(20)16-18)13-12-23-32(31)27(37-32)24(34)25(36-23)17(2)3/h8-10,16,19,23-25,27,33-35H,1-2,11-15H2,3-7H3/t19-,23-,24-,25+,27+,29+,30+,31-,32-/m0/s1
InChIKeyODWUQCILJXNGFR-CXUSTFBLSA-N
MW503.68 g/mol
LogP5.23
Rot. Bonds3

About (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol

(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol (PubChem CID 15160829) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol.

Molecular Properties

Compound Name(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
PubChem CID15160829
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILESC=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)[C@@H](CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@@]21C)C3
InChIInChI=1S/C32H41NO4/c1-8-28(4,5)18-9-10-20-21-15-19-11-14-31(35)29(6,30(19,7)26(21)33-22(20)16-18)13-12-23-32(31)27(37-32)24(34)25(36-23)17(2)3/h8-10,16,19,23-25,27,33-35H,1-2,11-15H2,3-7H3/t19-,23-,24-,25+,27+,29+,30+,31-,32-/m0/s1
InChIKeyODWUQCILJXNGFR-CXUSTFBLSA-N
XLogP5.23
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol with MolForge

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Related Compounds

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CID 38348556
Janthitrem C
CID 156106
(2S,4aS,4bR,6aS,12bS,12cS,14aS)-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-Tetradecahydro-alpha,alpha,4a,12b,12c-pentamethyl-2H-1-benzopyrano(5',6':6,7)indeno(1,2-b)indole-2-methanol
CID 115028
Terpendole E
CID 10094631
Lecanindole D
CID 44605900
Janthitrem B
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Janthitrem E
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Janthitrem G
CID 185062
21,22-Diprenylpaxilline
CID 71745339
beta-PC-M6
CID 72734301

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol?
The IUPAC name of (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol (CID 15160829) is (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol.
What is the SMILES notation for (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol?
The canonical SMILES for (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol is C=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)[C@@H](CC[C@@]2(O)[C@@]45O[C@@H]4[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@@]21C)C3.
What is the InChIKey of (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol?
The InChIKey is ODWUQCILJXNGFR-CXUSTFBLSA-N. The full InChI is InChI=1S/C32H41NO4/c1-8-28(4,5)18-9-10-20-21-15-19-11-14-31(35)29(6,30(19,7)26(21)33-22(20)16-18)13-12-23-32(31)27(37-32)24(34)25(36-23)17(2)3/h8-10,16,19,23-25,27,33-35H,1-2,11-15H2,3-7H3/t19-,23-,24-,25+,27+,29+,30+,31-,32-/m0/s1.
What are the key properties of (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol?
(1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol has a molecular weight of 503.68 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol is sourced from PubChem (CID 15160829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).