(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one

C45H49NO10 — CID 11422837

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccc5ccccc5c4)[C@@H]3O[C@@H]2C=C[C@@H]1O[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)C=C
InChIInChI=1S/C45H49NO10/c1-3-12-34-35(55-40(33(47)4-2)44(48)46-32(27-52-45(46)49)24-28-13-6-5-7-14-28)20-21-36-38(53-34)25-39-42(56-36)43(41-37(54-39)17-10-11-22-50-41)51-26-29-18-19-30-15-8-9-16-31(30)23-29/h3-11,13-16,18-21,23,32-43,47H,1-2,12,17,22,24-27H2/t32-,33+,34+,35-,36+,37-,38-,39+,40-,41-,42+,43+/m0/s1
InChIKeyNWXVKXVIMBSGLN-AYATXARJSA-N
MW763.88 g/mol
LogP5.79
Rot. Bonds12

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11422837) has the molecular formula C45H49NO10 and a molecular weight of 763.88 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID11422837
Molecular FormulaC45H49NO10
Molecular Weight763.88 g/mol
Exact Mass763.34
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccc5ccccc5c4)[C@@H]3O[C@@H]2C=C[C@@H]1O[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)C=C
InChIInChI=1S/C45H49NO10/c1-3-12-34-35(55-40(33(47)4-2)44(48)46-32(27-52-45(46)49)24-28-13-6-5-7-14-28)20-21-36-38(53-34)25-39-42(56-36)43(41-37(54-39)17-10-11-22-50-41)51-26-29-18-19-30-15-8-9-16-31(30)23-29/h3-11,13-16,18-21,23,32-43,47H,1-2,12,17,22,24-27H2/t32-,33+,34+,35-,36+,37-,38-,39+,40-,41-,42+,43+/m0/s1
InChIKeyNWXVKXVIMBSGLN-AYATXARJSA-N
XLogP5.79
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.88
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
CID 11295976
[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
CID 11375731
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 59749829
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 122227480
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
(4R)-4-benzyl-3-(3-naphthalen-2-ylbicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 154385440
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-9,9,11,11-tetra(propan-2-yl)-2,8,10,12,15,20,24,30-octaoxa-9,11-disilahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 11354686
[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11332261
tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
CID 11787739
[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
CID 23249158
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 11422837) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one is C=CC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccc5ccccc5c4)[C@@H]3O[C@@H]2C=C[C@@H]1O[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)C=C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is NWXVKXVIMBSGLN-AYATXARJSA-N. The full InChI is InChI=1S/C45H49NO10/c1-3-12-34-35(55-40(33(47)4-2)44(48)46-32(27-52-45(46)49)24-28-13-6-5-7-14-28)20-21-36-38(53-34)25-39-42(56-36)43(41-37(54-39)17-10-11-22-50-41)51-26-29-18-19-30-15-8-9-16-31(30)23-29/h3-11,13-16,18-21,23,32-43,47H,1-2,12,17,22,24-27H2/t32-,33+,34+,35-,36+,37-,38-,39+,40-,41-,42+,43+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 763.88 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11422837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).