(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone

C34H45N5O7 — CID 57385347

IUPAC(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone
SMILESCO[C@@H]1CC/C=C/c2cc(ccn2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C34H45N5O7/c1-21(2)30-32(42)36-28(19-23-9-7-11-26(40)18-23)33(43)39-16-8-12-27(38-39)34(44)46-20-24-14-15-35-25(17-24)10-5-6-13-29(45-4)22(3)31(41)37-30/h5,7,9-11,14-15,17-18,21-22,27-30,38,40H,6,8,12-13,16,19-20H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t22-,27+,28+,29-,30+/m1/s1
InChIKeyCTFSVLSZTOKAIK-PUECZXDDSA-N
MW635.76 g/mol
LogP2.65
Rot. Bonds4

About (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone

(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone (PubChem CID 57385347) has the molecular formula C34H45N5O7 and a molecular weight of 635.76 g/mol. Its IUPAC name is (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone.

Molecular Properties

Compound Name(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone
PubChem CID57385347
Molecular FormulaC34H45N5O7
Molecular Weight635.76 g/mol
Exact Mass635.33
IUPAC Name(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone
SMILESCO[C@@H]1CC/C=C/c2cc(ccn2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C34H45N5O7/c1-21(2)30-32(42)36-28(19-23-9-7-11-26(40)18-23)33(43)39-16-8-12-27(38-39)34(44)46-20-24-14-15-35-25(17-24)10-5-6-13-29(45-4)22(3)31(41)37-30/h5,7,9-11,14-15,17-18,21-22,27-30,38,40H,6,8,12-13,16,19-20H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t22-,27+,28+,29-,30+/m1/s1
InChIKeyCTFSVLSZTOKAIK-PUECZXDDSA-N
XLogP2.65
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.76
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone with MolForge

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Related Compounds

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(2E,4E)-5-[(3S,6S,9R,10R,11S,12S,13E,15E,18S)-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]-N-methyl-N-(2-pyridyl)hexa-2,4-dienamide
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Frequently Asked Questions

What is the IUPAC name of (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone?
The IUPAC name of (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone (CID 57385347) is (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone.
What is the SMILES notation for (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone?
The canonical SMILES for (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone is CO[C@@H]1CC/C=C/c2cc(ccn2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C.
What is the InChIKey of (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone?
The InChIKey is CTFSVLSZTOKAIK-PUECZXDDSA-N. The full InChI is InChI=1S/C34H45N5O7/c1-21(2)30-32(42)36-28(19-23-9-7-11-26(40)18-23)33(43)39-16-8-12-27(38-39)34(44)46-20-24-14-15-35-25(17-24)10-5-6-13-29(45-4)22(3)31(41)37-30/h5,7,9-11,14-15,17-18,21-22,27-30,38,40H,6,8,12-13,16,19-20H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t22-,27+,28+,29-,30+/m1/s1.
What are the key properties of (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone?
(1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone has a molecular weight of 635.76 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10E,14R,15R,18S,21S)-21-[(3-hydroxyphenyl)methyl]-14-methoxy-15-methyl-18-propan-2-yl-3-oxa-8,17,20,23,27-pentazatricyclo[21.3.1.15,9]octacosa-5(28),6,8,10-tetraene-2,16,19,22-tetrone is sourced from PubChem (CID 57385347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).