(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C30H39N5O6 — CID 72694700

IUPAC(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C([C@H](C)O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H39N5O6/c1-16(2)26-28(38)31-17(3)29(39)35-14-6-7-24(34-35)30(40)41-19(5)23-13-11-21-10-8-20(15-25(21)32-23)9-12-22(18(4)36)27(37)33-26/h8-13,15-19,22,24,26,34,36H,6-7,14H2,1-5H3,(H,31,38)(H,33,37)/b12-9+/t17-,18-,19+,22?,24-,26-/m0/s1
InChIKeyJCMIWQHLCWWLBS-DXPNMMDHSA-N
MW565.67 g/mol
LogP2.00
Rot. Bonds2

About (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 72694700) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID72694700
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Name(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C([C@H](C)O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H39N5O6/c1-16(2)26-28(38)31-17(3)29(39)35-14-6-7-24(34-35)30(40)41-19(5)23-13-11-21-10-8-20(15-25(21)32-23)9-12-22(18(4)36)27(37)33-26/h8-13,15-19,22,24,26,34,36H,6-7,14H2,1-5H3,(H,31,38)(H,33,37)/b12-9+/t17-,18-,19+,22?,24-,26-/m0/s1
InChIKeyJCMIWQHLCWWLBS-DXPNMMDHSA-N
XLogP2.00
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 72694700) is (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C([C@H](C)O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is JCMIWQHLCWWLBS-DXPNMMDHSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-16(2)26-28(38)31-17(3)29(39)35-14-6-7-24(34-35)30(40)41-19(5)23-13-11-21-10-8-20(15-25(21)32-23)9-12-22(18(4)36)27(37)33-26/h8-13,15-19,22,24,26,34,36H,6-7,14H2,1-5H3,(H,31,38)(H,33,37)/b12-9+/t17-,18-,19+,22?,24-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 565.67 g/mol, XLogP of 2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-17-[(1S)-1-hydroxyethyl]-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).